N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide

C27H34N6O6 — CID 70179102

About N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide

N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide (PubChem CID 70179102) has the molecular formula C27H34N6O6 and a molecular weight of 538.61 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide
• PubChem CID: 70179102
• Molecular Formula: C27H34N6O6
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.25
• IUPAC Name: N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide
• SMILES: CCN(CC)c1ccc(N(CC(N)=O)C(=O)Cn2c(=O)n(CC(=O)C(C)(C)C)c3cc([N+](=O)[O-])ccc32)cc1
• InChI: InChI=1S/C27H34N6O6/c1-6-29(7-2)18-8-10-19(11-9-18)30(16-24(28)35)25(36)17-32-21-13-12-20(33(38)39)14-22(21)31(26(32)37)15-23(34)27(3,4)5/h8-14H,6-7,15-17H2,1-5H3,(H2,28,35)
• InChIKey: KFRKUCQPFVGUEN-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 153.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide (CID 70179102) is N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide is CCN(CC)c1ccc(N(CC(N)=O)C(=O)Cn2c(=O)n(CC(=O)C(C)(C)C)c3cc([N+](=O)[O-])ccc32)cc1.

What is the InChIKey of N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide?

The InChIKey is KFRKUCQPFVGUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O6/c1-6-29(7-2)18-8-10-19(11-9-18)30(16-24(28)35)25(36)17-32-21-13-12-20(33(38)39)14-22(21)31(26(32)37)15-23(34)27(3,4)5/h8-14H,6-7,15-17H2,1-5H3,(H2,28,35).

What are the key properties of N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide?

N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide has a molecular weight of 538.61 g/mol, XLogP of 2.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide is sourced from PubChem (CID 70179102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).