(2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide

C35H44N4O3 — CID 23993711

About (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide

(2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide (PubChem CID 23993711) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
• PubChem CID: 23993711
• Molecular Formula: C35H44N4O3
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.34
• IUPAC Name: (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
• SMILES: COc1cccc(CN(Cc2ccccc2)C2CCN(C(=O)c3ccc(C)cc3)[C@@H](C(=O)NC3CCC(N)CC3)C2)c1
• InChI: InChI=1S/C35H44N4O3/c1-25-11-13-28(14-12-25)35(41)39-20-19-31(22-33(39)34(40)37-30-17-15-29(36)16-18-30)38(23-26-7-4-3-5-8-26)24-27-9-6-10-32(21-27)42-2/h3-14,21,29-31,33H,15-20,22-24,36H2,1-2H3,(H,37,40)/t29?,30?,31?,33-/m1/s1
• InChIKey: XTOIJNGWHCKXDV-WGOZRTILSA-N
• XLogP: 5.07
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide?

The IUPAC name of (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide (CID 23993711) is (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide?

The canonical SMILES for (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide is COc1cccc(CN(Cc2ccccc2)C2CCN(C(=O)c3ccc(C)cc3)[C@@H](C(=O)NC3CCC(N)CC3)C2)c1.

What is the InChIKey of (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide?

The InChIKey is XTOIJNGWHCKXDV-WGOZRTILSA-N. The full InChI is InChI=1S/C35H44N4O3/c1-25-11-13-28(14-12-25)35(41)39-20-19-31(22-33(39)34(40)37-30-17-15-29(36)16-18-30)38(23-26-7-4-3-5-8-26)24-27-9-6-10-32(21-27)42-2/h3-14,21,29-31,33H,15-20,22-24,36H2,1-2H3,(H,37,40)/t29?,30?,31?,33-/m1/s1.

What are the key properties of (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide?

(2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide has a molecular weight of 568.76 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide is sourced from PubChem (CID 23993711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).