N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide

C18H18N4O3 — CID 51277941

IUPACN-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
SMILESCc1nc2ccccc2n1CCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O3/c1-13-20-16-8-2-3-9-17(16)21(13)11-5-10-19-18(23)14-6-4-7-15(12-14)22(24)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,23)
InChIKeyNNDXWJWUMKBTNM-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.07
Rot. Bonds6

About N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide

N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide (PubChem CID 51277941) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
PubChem CID51277941
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
SMILESCc1nc2ccccc2n1CCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O3/c1-13-20-16-8-2-3-9-17(16)21(13)11-5-10-19-18(23)14-6-4-7-15(12-14)22(24)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,23)
InChIKeyNNDXWJWUMKBTNM-UHFFFAOYSA-N
XLogP3.07
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24554264
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide
CID 46514864
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-propoxybenzamide
CID 55794237
3-benzamido-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 55634219
3-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 40716416
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 26444132
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
4-acetamido-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 134036907
2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 55966723
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19293636
N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19327965

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide (CID 51277941) is N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide is Cc1nc2ccccc2n1CCCNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide?
The InChIKey is NNDXWJWUMKBTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-13-20-16-8-2-3-9-17(16)21(13)11-5-10-19-18(23)14-6-4-7-15(12-14)22(24)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,23).
What are the key properties of N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide?
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide has a molecular weight of 338.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 51277941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).