5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide

C22H26Cl2N4O2 — CID 142067946

About 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide

5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide (PubChem CID 142067946) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide.

Molecular Properties

• Compound Name: 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide
• PubChem CID: 142067946
• Molecular Formula: C22H26Cl2N4O2
• Molecular Weight: 449.38 g/mol
• Exact Mass: 448.14
• IUPAC Name: 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide
• SMILES: CCCCCCCNCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)c(Cl)cc32)cc1
• InChI: InChI=1S/C22H26Cl2N4O2/c1-2-3-4-5-6-11-25-14-15-7-9-16(10-8-15)26-21(29)28-20-13-18(24)17(23)12-19(20)27-22(28)30/h7-10,12-13,25H,2-6,11,14H2,1H3,(H,26,29)(H,27,30)
• InChIKey: CFSWYHDYIRZDGD-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 78.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.38
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide?

The IUPAC name of 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide (CID 142067946) is 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide.

What is the SMILES notation for 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide?

The canonical SMILES for 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide is CCCCCCCNCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)c(Cl)cc32)cc1.

What is the InChIKey of 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide?

The InChIKey is CFSWYHDYIRZDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/c1-2-3-4-5-6-11-25-14-15-7-9-16(10-8-15)26-21(29)28-20-13-18(24)17(23)12-19(20)27-22(28)30/h7-10,12-13,25H,2-6,11,14H2,1H3,(H,26,29)(H,27,30).

What are the key properties of 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide?

5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide has a molecular weight of 449.38 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide is sourced from PubChem (CID 142067946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).