ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate

C142H182N12O14 — CID 157258822

IUPACethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(CC2CCCCC2)c(NCc2ccc(CO)cc2)c1.CCOC(=O)c1ccc(CC2CCCCC2)c(NCc2cccc(OC)c2)c1.CCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc3ccccc3c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccn2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cccnc2)c1
InChIInChI=1S/C26H30N2O2.C26H36N2O2.2C24H31NO3.2C21H27N3O2/c1-2-30-26(29)22-14-15-24(28-23-10-4-3-5-11-23)25(17-22)27-18-19-12-13-20-8-6-7-9-21(20)16-19;1-5-30-25(29)20-11-16-23(24(17-20)27-18-19-9-7-6-8-10-19)28-22-14-12-21(13-15-22)26(2,3)4;1-3-28-24(26)21-13-12-20(14-18-8-5-4-6-9-18)23(16-21)25-17-19-10-7-11-22(15-19)27-2;1-2-28-24(27)22-13-12-21(14-18-6-4-3-5-7-18)23(15-22)25-16-19-8-10-20(17-26)11-9-19;1-2-26-21(25)17-10-11-19(24-18-8-4-3-5-9-18)20(13-17)23-15-16-7-6-12-22-14-16;1-2-26-21(25)16-11-12-19(24-17-8-4-3-5-9-17)20(14-16)23-15-18-10-6-7-13-22-18/h6-9,12-17,23,27-28H,2-5,10-11,18H2,1H3;6-11,16-17,21-22,27-28H,5,12-15,18H2,1-4H3;7,10-13,15-16,18,25H,3-6,8-9,14,17H2,1-2H3;8-13,15,18,25-26H,2-7,14,16-17H2,1H3;6-7,10-14,18,23-24H,2-5,8-9,15H2,1H3;6-7,10-14,17,23-24H,2-5,8-9,15H2,1H3
InChIKeyAXFFHMDCPMHVPI-UHFFFAOYSA-N
MW2281.09 g/mol
LogP32.79
Rot. Bonds44

About ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate

ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate (PubChem CID 157258822) has the molecular formula C142H182N12O14 and a molecular weight of 2281.09 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate
PubChem CID157258822
Molecular FormulaC142H182N12O14
Molecular Weight2281.09 g/mol
Exact Mass2279.39
IUPAC Nameethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(CC2CCCCC2)c(NCc2ccc(CO)cc2)c1.CCOC(=O)c1ccc(CC2CCCCC2)c(NCc2cccc(OC)c2)c1.CCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc3ccccc3c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccn2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cccnc2)c1
InChIInChI=1S/C26H30N2O2.C26H36N2O2.2C24H31NO3.2C21H27N3O2/c1-2-30-26(29)22-14-15-24(28-23-10-4-3-5-11-23)25(17-22)27-18-19-12-13-20-8-6-7-9-21(20)16-19;1-5-30-25(29)20-11-16-23(24(17-20)27-18-19-9-7-6-8-10-19)28-22-14-12-21(13-15-22)26(2,3)4;1-3-28-24(26)21-13-12-20(14-18-8-5-4-6-9-18)23(16-21)25-17-19-10-7-11-22(15-19)27-2;1-2-28-24(27)22-13-12-21(14-18-6-4-3-5-7-18)23(15-22)25-16-19-8-10-20(17-26)11-9-19;1-2-26-21(25)17-10-11-19(24-18-8-4-3-5-9-18)20(13-17)23-15-16-7-6-12-22-14-16;1-2-26-21(25)16-11-12-19(24-17-8-4-3-5-9-17)20(14-16)23-15-18-10-6-7-13-22-18/h6-9,12-17,23,27-28H,2-5,10-11,18H2,1H3;6-11,16-17,21-22,27-28H,5,12-15,18H2,1-4H3;7,10-13,15-16,18,25H,3-6,8-9,14,17H2,1-2H3;8-13,15,18,25-26H,2-7,14,16-17H2,1H3;6-7,10-14,18,23-24H,2-5,8-9,15H2,1H3;6-7,10-14,17,23-24H,2-5,8-9,15H2,1H3
InChIKeyAXFFHMDCPMHVPI-UHFFFAOYSA-N
XLogP32.79
TPSA333.34 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds44
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002281.09
LogP ≤ 532.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate with MolForge

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Related Compounds

[4-[[(2R)-1-[[(2R)-6-amino-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl] 6-[[(2S,3R)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]naphthalene-2-carboxylate
CID 56657884
4-((2S)-1-((2R)-6-amino-1-(4-(6-methoxyquinolin-8-ylamino)pentylamino)-1-oxohexan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-4-oxobutyl 6-(2-((2S,3R)-1-((3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-ylamino)-3-methyl-1-oxopentan-2-ylamino)-2-oxoethyl)-2-naphthoate
CID 45269413
methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate
CID 25222492
methyl 8-[(4aR,6R,8aS)-6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate
CID 68848548
methyl 8-[(4aR,6R,8aS)-6-[3-(2,5-difluorophenyl)prop-2-enylamino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate
CID 68848552
Methyl 8-[6-[3-(2,5-difluorophenyl)prop-2-enylamino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate
CID 68848954
N-{4-[2-(6-Methoxy-7-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenyl}-2-[(quinoline-6-carbonyl)-amino]-terephthalamic acid trifluoroacetic acid
CID 54583506
N-{4-[2-(7-Methoxy-6-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-phenyl}-2-[(quinoline-6-carbonyl)-amino]-terephthalamic acid trifluoroacetic acid
CID 54586400
2-[11-[[2-[[Bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-3-methyl-10-oxobenzo[c]xanthen-7-yl]benzoic acid
CID 57561924
2-[3-Amino-5-[2-[2-(hydroxymethyl)quinolin-8-yl]ethyl]-6-oxo-4-[(quinolin-8-ylamino)methyl]xanthen-9-yl]benzoic acid
CID 58391979
2-[[5-Cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid;ethyl 2-[[5-cyclopropyl-6-(3-methoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoate
CID 68734016
Ethyl 2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 68738481

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate?
The IUPAC name of ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate (CID 157258822) is ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate is CCOC(=O)c1ccc(CC2CCCCC2)c(NCc2ccc(CO)cc2)c1.CCOC(=O)c1ccc(CC2CCCCC2)c(NCc2cccc(OC)c2)c1.CCOC(=O)c1ccc(NC2CCC(C(C)(C)C)CC2)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc3ccccc3c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccn2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2cccnc2)c1.
What is the InChIKey of ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate?
The InChIKey is AXFFHMDCPMHVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2.C26H36N2O2.2C24H31NO3.2C21H27N3O2/c1-2-30-26(29)22-14-15-24(28-23-10-4-3-5-11-23)25(17-22)27-18-19-12-13-20-8-6-7-9-21(20)16-19;1-5-30-25(29)20-11-16-23(24(17-20)27-18-19-9-7-6-8-10-19)28-22-14-12-21(13-15-22)26(2,3)4;1-3-28-24(26)21-13-12-20(14-18-8-5-4-6-9-18)23(16-21)25-17-19-10-7-11-22(15-19)27-2;1-2-28-24(27)22-13-12-21(14-18-6-4-3-5-7-18)23(15-22)25-16-19-8-10-20(17-26)11-9-19;1-2-26-21(25)17-10-11-19(24-18-8-4-3-5-9-18)20(13-17)23-15-16-7-6-12-22-14-16;1-2-26-21(25)16-11-12-19(24-17-8-4-3-5-9-17)20(14-16)23-15-18-10-6-7-13-22-18/h6-9,12-17,23,27-28H,2-5,10-11,18H2,1H3;6-11,16-17,21-22,27-28H,5,12-15,18H2,1-4H3;7,10-13,15-16,18,25H,3-6,8-9,14,17H2,1-2H3;8-13,15,18,25-26H,2-7,14,16-17H2,1H3;6-7,10-14,18,23-24H,2-5,8-9,15H2,1H3;6-7,10-14,17,23-24H,2-5,8-9,15H2,1H3.
What are the key properties of ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate?
ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate has a molecular weight of 2281.09 g/mol, XLogP of 32.79, 44 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 157258822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).