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

C117H147N9O12 — CID 159050286

IUPACethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-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(NC2CCCCC2)c(NCc2ccc3ccccc3c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccn2)c1
InChIInChI=1S/C26H30N2O2.2C24H31NO3.C22H28N2O2.C21H27N3O2/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;1-3-28-24(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;1-2-26-22(25)18-13-14-20(24-19-11-7-4-8-12-19)21(15-18)23-16-17-9-5-3-6-10-17;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;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;3,5-6,9-10,13-15,19,23-24H,2,4,7-8,11-12,16H2,1H3;6-7,10-14,17,23-24H,2-5,8-9,15H2,1H3
InChIKeyJXEGMQLZZDKWPL-UHFFFAOYSA-N
MW1871.51 g/mol
LogP26.91
Rot. Bonds37

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

ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate (PubChem CID 159050286) has the molecular formula C117H147N9O12 and a molecular weight of 1871.51 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-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-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate
PubChem CID159050286
Molecular FormulaC117H147N9O12
Molecular Weight1871.51 g/mol
Exact Mass1870.12
IUPAC Nameethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-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(NC2CCCCC2)c(NCc2ccc3ccccc3c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccn2)c1
InChIInChI=1S/C26H30N2O2.2C24H31NO3.C22H28N2O2.C21H27N3O2/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;1-3-28-24(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;1-2-26-22(25)18-13-14-20(24-19-11-7-4-8-12-19)21(15-18)23-16-17-9-5-3-6-10-17;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;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;3,5-6,9-10,13-15,19,23-24H,2,4,7-8,11-12,16H2,1H3;6-7,10-14,17,23-24H,2-5,8-9,15H2,1H3
InChIKeyJXEGMQLZZDKWPL-UHFFFAOYSA-N
XLogP26.91
TPSA270.09 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001871.51
LogP ≤ 526.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-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-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate (CID 159050286) is ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-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-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-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-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-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(NC2CCCCC2)c(NCc2ccc3ccccc3c2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccn2)c1.
What is the InChIKey of ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate?
The InChIKey is JXEGMQLZZDKWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2.2C24H31NO3.C22H28N2O2.C21H27N3O2/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;1-3-28-24(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;1-2-26-22(25)18-13-14-20(24-19-11-7-4-8-12-19)21(15-18)23-16-17-9-5-3-6-10-17;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;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;3,5-6,9-10,13-15,19,23-24H,2,4,7-8,11-12,16H2,1H3;6-7,10-14,17,23-24H,2-5,8-9,15H2,1H3.
What are the key properties of ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate?
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate has a molecular weight of 1871.51 g/mol, XLogP of 26.91, 37 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate;ethyl 4-(cyclohexylmethyl)-3-[(3-methoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 159050286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).