1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

C29H30ClN5O3 — CID 5081546

About 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 5081546) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
• PubChem CID: 5081546
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(Cc3ccc(Cl)cc3)C(=O)Cn3nnc4ccccc43)CCCCC2)cc1
• InChI: InChI=1S/C29H30ClN5O3/c1-38-24-15-13-23(14-16-24)31-28(37)29(17-5-2-6-18-29)34(19-21-9-11-22(30)12-10-21)27(36)20-35-26-8-4-3-7-25(26)32-33-35/h3-4,7-16H,2,5-6,17-20H2,1H3,(H,31,37)
• InChIKey: DBIXQBDQQOAGLT-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?

The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (CID 5081546) is 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?

The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccc(Cl)cc3)C(=O)Cn3nnc4ccccc43)CCCCC2)cc1.

What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?

The InChIKey is DBIXQBDQQOAGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-38-24-15-13-23(14-16-24)31-28(37)29(17-5-2-6-18-29)34(19-21-9-11-22(30)12-10-21)27(36)20-35-26-8-4-3-7-25(26)32-33-35/h3-4,7-16H,2,5-6,17-20H2,1H3,(H,31,37).

What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?

1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 532.04 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 5081546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).