N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide

C25H22ClN3O — CID 58674919

About N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide

N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide (PubChem CID 58674919) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
• PubChem CID: 58674919
• Molecular Formula: C25H22ClN3O
• Molecular Weight: 415.92 g/mol
• Exact Mass: 415.15
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
• SMILES: [C-]#[N+]c1ccc2c(c1)CC(NC(=O)Cc1ccccc1)CN2Cc1cccc(Cl)c1
• InChI: InChI=1S/C25H22ClN3O/c1-27-22-10-11-24-20(14-22)15-23(28-25(30)13-18-6-3-2-4-7-18)17-29(24)16-19-8-5-9-21(26)12-19/h2-12,14,23H,13,15-17H2,(H,28,30)
• InChIKey: QHSJRFZGJDOQCB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 36.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.92
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide (CID 58674919) is N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide.

What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide?

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide is [C-]#[N+]c1ccc2c(c1)CC(NC(=O)Cc1ccccc1)CN2Cc1cccc(Cl)c1.

What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide?

The InChIKey is QHSJRFZGJDOQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-27-22-10-11-24-20(14-22)15-23(28-25(30)13-18-6-3-2-4-7-18)17-29(24)16-19-8-5-9-21(26)12-19/h2-12,14,23H,13,15-17H2,(H,28,30).

What are the key properties of N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide?

N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide has a molecular weight of 415.92 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 58674919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).