N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide

C23H22N4O4 — CID 144739652

IUPACN-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide
SMILESO=C(CCCc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(OC2=CCCC=C2)cc1
InChIInChI=1S/C23H22N4O4/c28-23(24-16-9-12-19(13-10-16)31-18-5-2-1-3-6-18)8-4-7-22-25-20-14-11-17(27(29)30)15-21(20)26-22/h2,5-6,9-15H,1,3-4,7-8H2,(H,24,28)(H,25,26)
InChIKeyWWOKPBBHHPWSDC-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.05
Rot. Bonds8

About N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide

N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide (PubChem CID 144739652) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide
PubChem CID144739652
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide
SMILESO=C(CCCc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(OC2=CCCC=C2)cc1
InChIInChI=1S/C23H22N4O4/c28-23(24-16-9-12-19(13-10-16)31-18-5-2-1-3-6-18)8-4-7-22-25-20-14-11-17(27(29)30)15-21(20)26-22/h2,5-6,9-15H,1,3-4,7-8H2,(H,24,28)(H,25,26)
InChIKeyWWOKPBBHHPWSDC-UHFFFAOYSA-N
XLogP5.05
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
6-nitro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]-1H-benzimidazole-2-carboxamide
CID 118900386
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate
CID 142734497
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1286275
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide
CID 139827225
dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568283

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide?
The IUPAC name of N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide (CID 144739652) is N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide.
What is the SMILES notation for N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide?
The canonical SMILES for N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide is O=C(CCCc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(OC2=CCCC=C2)cc1.
What is the InChIKey of N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide?
The InChIKey is WWOKPBBHHPWSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c28-23(24-16-9-12-19(13-10-16)31-18-5-2-1-3-6-18)8-4-7-22-25-20-14-11-17(27(29)30)15-21(20)26-22/h2,5-6,9-15H,1,3-4,7-8H2,(H,24,28)(H,25,26).
What are the key properties of N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide?
N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide has a molecular weight of 418.45 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,5-dien-1-yloxyphenyl)-4-(6-nitro-1H-benzimidazol-2-yl)butanamide is sourced from PubChem (CID 144739652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).