5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide

C31H29ClN4O2 — CID 42757351

About 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide

5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide (PubChem CID 42757351) has the molecular formula C31H29ClN4O2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide
• PubChem CID: 42757351
• Molecular Formula: C31H29ClN4O2
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.20
• IUPAC Name: 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide
• SMILES: O=C(Nc1cccc(Cl)c1)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1
• InChI: InChI=1S/C31H29ClN4O2/c32-25-11-6-12-26(19-25)34-31(38)35-27-13-14-29(36-18-16-23-9-4-5-10-24(23)21-36)28(20-27)30(37)33-17-15-22-7-2-1-3-8-22/h1-14,19-20H,15-18,21H2,(H,33,37)(H2,34,35,38)
• InChIKey: SBKDYBUFWRJASX-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide?

The IUPAC name of 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide (CID 42757351) is 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide?

The canonical SMILES for 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide is O=C(Nc1cccc(Cl)c1)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1.

What is the InChIKey of 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide?

The InChIKey is SBKDYBUFWRJASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O2/c32-25-11-6-12-26(19-25)34-31(38)35-27-13-14-29(36-18-16-23-9-4-5-10-24(23)21-36)28(20-27)30(37)33-17-15-22-7-2-1-3-8-22/h1-14,19-20H,15-18,21H2,(H,33,37)(H2,34,35,38).

What are the key properties of 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide?

5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide has a molecular weight of 525.05 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42757351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).