N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide

C19H20N4O3 — CID 43890089

IUPACN-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide
SMILESCCC(C(=O)NC(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccccc1
InChIInChI=1S/C19H20N4O3/c1-3-15(13-7-5-4-6-8-13)19(24)20-12(2)18-21-16-10-9-14(23(25)26)11-17(16)22-18/h4-12,15H,3H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyRDCNXDSHBVDJMQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.84
Rot. Bonds6

About N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide

N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide (PubChem CID 43890089) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide
PubChem CID43890089
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide
SMILESCCC(C(=O)NC(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccccc1
InChIInChI=1S/C19H20N4O3/c1-3-15(13-7-5-4-6-8-13)19(24)20-12(2)18-21-16-10-9-14(23(25)26)11-17(16)22-18/h4-12,15H,3H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyRDCNXDSHBVDJMQ-UHFFFAOYSA-N
XLogP3.84
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide
CID 43890079
2-methoxy-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 43890057
4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890144
N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-phenylbutanamide
CID 43889826
3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890147
3-(dimethylamino)-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890167
N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
2-(2,4-dichlorophenoxy)-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]acetamide
CID 43890127
1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate
CID 141392972
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide
CID 51425732
1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 1079145
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide?
The IUPAC name of N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide (CID 43890089) is N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide.
What is the SMILES notation for N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide?
The canonical SMILES for N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide is CCC(C(=O)NC(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccccc1.
What is the InChIKey of N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide?
The InChIKey is RDCNXDSHBVDJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-3-15(13-7-5-4-6-8-13)19(24)20-12(2)18-21-16-10-9-14(23(25)26)11-17(16)22-18/h4-12,15H,3H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide?
N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide has a molecular weight of 352.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide is sourced from PubChem (CID 43890089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).