N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide

C18H18N4O3 — CID 4300836

IUPACN-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide
SMILESCCCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H18N4O3/c1-2-6-16(17-19-14-9-3-4-10-15(14)20-17)21-18(23)12-7-5-8-13(11-12)22(24)25/h3-5,7-11,16H,2,6H2,1H3,(H,19,20)(H,21,23)
InChIKeyWBFCVPUDBWIUCC-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.74
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide

N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide (PubChem CID 4300836) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide
PubChem CID4300836
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide
SMILESCCCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H18N4O3/c1-2-6-16(17-19-14-9-3-4-10-15(14)20-17)21-18(23)12-7-5-8-13(11-12)22(24)25/h3-5,7-11,16H,2,6H2,1H3,(H,19,20)(H,21,23)
InChIKeyWBFCVPUDBWIUCC-UHFFFAOYSA-N
XLogP3.74
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.74
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

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
N-[1-(1H-benzimidazol-2-yl)butyl]-4-tert-butylbenzamide
CID 3484106
N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide
CID 9333621
methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate
CID 46561428
N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-2-fluorobenzamide
CID 948873
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
N-[1-(1H-benzimidazol-2-yl)pentyl]-2,6-dimethoxybenzamide
CID 4963983
N-[(1S)-4-amino-1-(1H-benzimidazol-2-yl)butyl]benzamide
CID 166563053
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18107744
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(methanesulfonamido)benzamide
CID 46560881
N-[1-(1H-benzimidazol-2-yl)pentyl]acetamide
CID 4652021

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide (CID 4300836) is N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide is CCCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide?
The InChIKey is WBFCVPUDBWIUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-6-16(17-19-14-9-3-4-10-15(14)20-17)21-18(23)12-7-5-8-13(11-12)22(24)25/h3-5,7-11,16H,2,6H2,1H3,(H,19,20)(H,21,23).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide?
N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide has a molecular weight of 338.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide is sourced from PubChem (CID 4300836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).