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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate

C139H178N14O13 — CID 159132138

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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(CC2CCCCC2)c(NCc2ccc(CO)cc2)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.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1
InChIInChI=1S/C26H30N2O2.C26H36N2O2.C24H31NO3.3C21H27N3O2/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;1-2-28-24(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;1-2-26-21(25)17-8-9-19(24-18-6-4-3-5-7-18)20(14-17)23-15-16-10-12-22-13-11-16/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;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;8-14,18,23-24H,2-7,15H2,1H3
InChIKeyKHAMDBMZQKMNNB-UHFFFAOYSA-N
MW2253.04 g/mol
LogP31.80
Rot. Bonds43

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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate (PubChem CID 159132138) has the molecular formula C139H178N14O13 and a molecular weight of 2253.04 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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate
PubChem CID159132138
Molecular FormulaC139H178N14O13
Molecular Weight2253.04 g/mol
Exact Mass2251.37
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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(CC2CCCCC2)c(NCc2ccc(CO)cc2)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.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1
InChIInChI=1S/C26H30N2O2.C26H36N2O2.C24H31NO3.3C21H27N3O2/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;1-2-28-24(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;1-2-26-21(25)17-8-9-19(24-18-6-4-3-5-7-18)20(14-17)23-15-16-10-12-22-13-11-16/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;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;8-14,18,23-24H,2-7,15H2,1H3
InChIKeyKHAMDBMZQKMNNB-UHFFFAOYSA-N
XLogP31.80
TPSA349.03 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds43
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002253.04
LogP ≤ 531.80
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate with MolForge

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Related Compounds

9-Amino-7-(9-amino-6-carboxybenzo[h]quinoline-7-carbonyl)oxycarbonylbenzo[h]quinoline-6-carboxylic acid;hydrochloride
CID 23363988
Ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate
CID 68921791
4-Cyclohexylamino-3-[(3-phenyl-quinoline-7-carbonyl)-amino]-benzoic acid ethyl ester
CID 68925136
9-[3-(6-Carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid
CID 118448765
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylate
CID 126728638
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3-[6-[[3-amino-2-[4-(hydroxymethyl)phenyl]propanoyl]amino]isoquinolin-8-yl]benzoate
CID 139554166
3-Amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline
CID 142997433
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(N-phenylanilino)naphthalen-1-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 145055045
2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 145055059
[4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 146213472
8-[[5-[4-[[4-(4-Methoxycarbonylphenyl)-3-[3-(2-methoxyethoxy)prop-1-ynyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid
CID 155193878
8-[[5-[4-[[4-[4-Methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid
CID 155204398

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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate (CID 159132138) 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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate is CCOC(=O)c1ccc(CC2CCCCC2)c(NCc2ccc(CO)cc2)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.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate?
The InChIKey is KHAMDBMZQKMNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2.C26H36N2O2.C24H31NO3.3C21H27N3O2/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;1-2-28-24(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;1-2-26-21(25)17-8-9-19(24-18-6-4-3-5-7-18)20(14-17)23-15-16-10-12-22-13-11-16/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;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;8-14,18,23-24H,2-7,15H2,1H3.
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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate has a molecular weight of 2253.04 g/mol, XLogP of 31.80, 43 rotatable bonds, 12 hydrogen bond donors, and 27 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-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate is sourced from PubChem (CID 159132138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).