N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide

C32H41N3O2 — CID 10458632

IUPACN-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide
SMILESCCCC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIInChI=1S/C32H41N3O2/c1-3-4-15-29(24-33-27-17-19-30(37-2)20-18-27)34-31(36)32(21-9-6-10-22-32)35-28-16-11-14-26(23-28)25-12-7-5-8-13-25/h5,7-8,11-14,16-20,23,29,33,35H,3-4,6,9-10,15,21-22,24H2,1-2H3,(H,34,36)/t29-/m0/s1
InChIKeyJYUFFMBOVSQMHA-LJAQVGFWSA-N
MW499.70 g/mol
LogP7.26
Rot. Bonds12

About N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide

N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide (PubChem CID 10458632) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide
PubChem CID10458632
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC NameN-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide
SMILESCCCC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIInChI=1S/C32H41N3O2/c1-3-4-15-29(24-33-27-17-19-30(37-2)20-18-27)34-31(36)32(21-9-6-10-22-32)35-28-16-11-14-26(23-28)25-12-7-5-8-13-25/h5,7-8,11-14,16-20,23,29,33,35H,3-4,6,9-10,15,21-22,24H2,1-2H3,(H,34,36)/t29-/m0/s1
InChIKeyJYUFFMBOVSQMHA-LJAQVGFWSA-N
XLogP7.26
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide (CID 10458632) is N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide is CCCC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1.
What is the InChIKey of N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide?
The InChIKey is JYUFFMBOVSQMHA-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-3-4-15-29(24-33-27-17-19-30(37-2)20-18-27)34-31(36)32(21-9-6-10-22-32)35-28-16-11-14-26(23-28)25-12-7-5-8-13-25/h5,7-8,11-14,16-20,23,29,33,35H,3-4,6,9-10,15,21-22,24H2,1-2H3,(H,34,36)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide?
N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide has a molecular weight of 499.70 g/mol, XLogP of 7.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methoxyanilino)hexan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide is sourced from PubChem (CID 10458632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).