N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C23H24ClF2N5O4 — CID 168865163

About N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 168865163) has the molecular formula C23H24ClF2N5O4 and a molecular weight of 507.93 g/mol. Its IUPAC name is N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 168865163
• Molecular Formula: C23H24ClF2N5O4
• Molecular Weight: 507.93 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NCCOCCN)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C23H24ClF2N5O4/c1-31-17(15-5-6-18(34-2)20(26)19(15)25)12-29-21(31)23(33)30-13-3-4-14(16(24)11-13)22(32)28-8-10-35-9-7-27/h3-6,11-12H,7-10,27H2,1-2H3,(H,28,32)(H,30,33)
• InChIKey: SSULGLIKTXZVME-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.93
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 168865163) is N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NCCOCCN)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is SSULGLIKTXZVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O4/c1-31-17(15-5-6-18(34-2)20(26)19(15)25)12-29-21(31)23(33)30-13-3-4-14(16(24)11-13)22(32)28-8-10-35-9-7-27/h3-6,11-12H,7-10,27H2,1-2H3,(H,28,32)(H,30,33).

What are the key properties of N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 507.93 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 168865163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).