N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide

C29H25ClN4O2 — CID 148890461

About N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide

N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide (PubChem CID 148890461) has the molecular formula C29H25ClN4O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide
• PubChem CID: 148890461
• Molecular Formula: C29H25ClN4O2
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.17
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide
• SMILES: [H]/N=C(/c1ccccc1-c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
• InChI: InChI=1S/C29H25ClN4O2/c1-34(2)28(31)25-10-6-5-8-23(25)19-11-13-20(14-12-19)26(35)17-21-7-3-4-9-24(21)29(36)33-27-16-15-22(30)18-32-27/h3-16,18,31H,17H2,1-2H3,(H,32,33,36)/b31-28-
• InChIKey: PEUYNMRFWWSOSX-PNOGMODKSA-N
• XLogP: 5.97
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide (CID 148890461) is N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide is [H]/N=C(/c1ccccc1-c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide?

The InChIKey is PEUYNMRFWWSOSX-PNOGMODKSA-N. The full InChI is InChI=1S/C29H25ClN4O2/c1-34(2)28(31)25-10-6-5-8-23(25)19-11-13-20(14-12-19)26(35)17-21-7-3-4-9-24(21)29(36)33-27-16-15-22(30)18-32-27/h3-16,18,31H,17H2,1-2H3,(H,32,33,36)/b31-28-.

What are the key properties of N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide?

N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide has a molecular weight of 497.00 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-2-[2-[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]phenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 148890461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).