1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone

C18H18N4O3 — CID 9026619

IUPAC1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCCCn2cnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O3/c1-13(23)14-7-8-16(18(11-14)22(24)25)19-9-4-10-21-12-20-15-5-2-3-6-17(15)21/h2-3,5-8,11-12,19H,4,9-10H2,1H3
InChIKeyUXWSBVYLWPDCOP-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.65
Rot. Bonds7

About 1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone

1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone (PubChem CID 9026619) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
PubChem CID9026619
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCCCn2cnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O3/c1-13(23)14-7-8-16(18(11-14)22(24)25)19-9-4-10-21-12-20-15-5-2-3-6-17(15)21/h2-3,5-8,11-12,19H,4,9-10H2,1H3
InChIKeyUXWSBVYLWPDCOP-UHFFFAOYSA-N
XLogP3.65
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
CID 133413692
4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
CID 16562510
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile
CID 86890516
N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575994
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone (CID 9026619) is 1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NCCCn2cnc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone?
The InChIKey is UXWSBVYLWPDCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-13(23)14-7-8-16(18(11-14)22(24)25)19-9-4-10-21-12-20-15-5-2-3-6-17(15)21/h2-3,5-8,11-12,19H,4,9-10H2,1H3.
What are the key properties of 1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone?
1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone has a molecular weight of 338.37 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9026619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).