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

IUPACN-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide
SMILESCCN(CC)c1ccc(N(CC(N)=O)C(=O)Cn2c(=O)n(CC(=O)C(C)(C)C)c3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=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)
InChIKeyKFRKUCQPFVGUEN-UHFFFAOYSA-N
MW538.61 g/mol
LogP2.69
Rot. Bonds11

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 NameN-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide
PubChem CID70179102
Molecular FormulaC27H34N6O6
Molecular Weight538.61 g/mol
Exact Mass538.25
IUPAC NameN-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide
SMILESCCN(CC)c1ccc(N(CC(N)=O)C(=O)Cn2c(=O)n(CC(=O)C(C)(C)C)c3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=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)
InChIKeyKFRKUCQPFVGUEN-UHFFFAOYSA-N
XLogP2.69
TPSA153.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).