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

C30H33ClN6O2 — CID 43820337

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

1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide (PubChem CID 43820337) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 43820337
• Molecular Formula: C30H33ClN6O2
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.24
• IUPAC Name: 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
• SMILES: CN(C)c1ccc(NC(=O)C2(N(Cc3ccc(Cl)cc3)C(=O)Cn3nnc4ccccc43)CCCCC2)cc1
• InChI: InChI=1S/C30H33ClN6O2/c1-35(2)25-16-14-24(15-17-25)32-29(39)30(18-6-3-7-19-30)36(20-22-10-12-23(31)13-11-22)28(38)21-37-27-9-5-4-8-26(27)33-34-37/h4-5,8-17H,3,6-7,18-21H2,1-2H3,(H,32,39)
• InChIKey: JZWZWGLNNZXDME-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide (CID 43820337) is 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide is CN(C)c1ccc(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-(dimethylamino)phenyl]cyclohexane-1-carboxamide?

The InChIKey is JZWZWGLNNZXDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c1-35(2)25-16-14-24(15-17-25)32-29(39)30(18-6-3-7-19-30)36(20-22-10-12-23(31)13-11-22)28(38)21-37-27-9-5-4-8-26(27)33-34-37/h4-5,8-17H,3,6-7,18-21H2,1-2H3,(H,32,39).

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

1-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide has a molecular weight of 545.09 g/mol, XLogP of 5.52, 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-(dimethylamino)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 43820337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).