ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate

C95H120N8O15 — CID 159098656

IUPACethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C25H32N2O4.C24H30N2O5.C24H30N2O4.C22H28N2O2/c1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-23(27)18-11-14-21(26-19-7-5-4-6-8-19)22(15-18)25-16-17-9-12-20(13-10-17)31-24(28)29-2;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17/h10-16,21,26-27H,3-9,17H2,1-2H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3
InChIKeyKCZKKDYOXSRHSU-UHFFFAOYSA-N
MW1614.05 g/mol
LogP20.76
Rot. Bonds32

About ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate

ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate (PubChem CID 159098656) has the molecular formula C95H120N8O15 and a molecular weight of 1614.05 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
PubChem CID159098656
Molecular FormulaC95H120N8O15
Molecular Weight1614.05 g/mol
Exact Mass1612.89
IUPAC Nameethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C25H32N2O4.C24H30N2O5.C24H30N2O4.C22H28N2O2/c1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-23(27)18-11-14-21(26-19-7-5-4-6-8-19)22(15-18)25-16-17-9-12-20(13-10-17)31-24(28)29-2;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17/h10-16,21,26-27H,3-9,17H2,1-2H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3
InChIKeyKCZKKDYOXSRHSU-UHFFFAOYSA-N
XLogP20.76
TPSA290.43 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001614.05
LogP ≤ 520.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The IUPAC name of ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate (CID 159098656) is ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate is CCOC(=O)c1ccc(CNc2cc(C(=O)OCC)ccc2NC2CCCCC2)cc1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(C(=O)OC)cc2)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc(OC(=O)OC)cc2)c1.CCOC(=O)c1cnc(CC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
The InChIKey is KCZKKDYOXSRHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4.C24H30N2O5.C24H30N2O4.C22H28N2O2/c1-3-30-24(28)19-12-10-18(11-13-19)17-26-23-16-20(25(29)31-4-2)14-15-22(23)27-21-8-6-5-7-9-21;1-3-30-23(27)18-11-14-21(26-19-7-5-4-6-8-19)22(15-18)25-16-17-9-12-20(13-10-17)31-24(28)29-2;1-3-30-24(28)19-13-14-21(26-20-7-5-4-6-8-20)22(15-19)25-16-17-9-11-18(12-10-17)23(27)29-2;1-2-26-22(25)19-14-21(23-15-18-11-7-4-8-12-18)20(24-16-19)13-17-9-5-3-6-10-17/h10-16,21,26-27H,3-9,17H2,1-2H3;9-15,19,25-26H,3-8,16H2,1-2H3;9-15,20,25-26H,3-8,16H2,1-2H3;4,7-8,11-12,14,16-17,23H,2-3,5-6,9-10,13,15H2,1H3.
What are the key properties of ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate?
ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate has a molecular weight of 1614.05 g/mol, XLogP of 20.76, 32 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonyloxyphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate is sourced from PubChem (CID 159098656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).