N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide

C19H19N5O4 — CID 4890462

IUPACN-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
SMILESCC(=O)NCCc1nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C
InChIInChI=1S/C19H19N5O4/c1-12(25)20-9-8-18-22-16-11-14(6-7-17(16)23(18)2)21-19(26)13-4-3-5-15(10-13)24(27)28/h3-7,10-11H,8-9H2,1-2H3,(H,20,25)(H,21,26)
InChIKeyFXFBSAISDGGKRW-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.41
Rot. Bonds6

About N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide

N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide (PubChem CID 4890462) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
PubChem CID4890462
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC NameN-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
SMILESCC(=O)NCCc1nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C
InChIInChI=1S/C19H19N5O4/c1-12(25)20-9-8-18-22-16-11-14(6-7-17(16)23(18)2)21-19(26)13-4-3-5-15(10-13)24(27)28/h3-7,10-11H,8-9H2,1-2H3,(H,20,25)(H,21,26)
InChIKeyFXFBSAISDGGKRW-UHFFFAOYSA-N
XLogP2.41
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
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CID 4972043
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4895850
N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-2-chlorobenzamide
CID 4886625
N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 121062107
N-[2-[2-[(3-fluorobenzoyl)amino]ethyl]-1-methylbenzimidazol-5-yl]-3-methylbenzamide
CID 46270391
N-[2-[2-(2-ethylbutanoylamino)ethyl]-1-methylbenzimidazol-5-yl]benzamide
CID 50751836
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 17236129
N-[2-[5-[(3-bromobenzoyl)amino]-1-methylbenzimidazol-2-yl]ethyl]-3-fluorobenzamide
CID 46270397
2-fluoro-N-[2-[1-methyl-5-[(3-methylbenzoyl)amino]benzimidazol-2-yl]ethyl]benzamide
CID 50751442
N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide
CID 35176976
N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
CID 4970832

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide?
The IUPAC name of N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide (CID 4890462) is N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide is CC(=O)NCCc1nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2n1C.
What is the InChIKey of N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide?
The InChIKey is FXFBSAISDGGKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-12(25)20-9-8-18-22-16-11-14(6-7-17(16)23(18)2)21-19(26)13-4-3-5-15(10-13)24(27)28/h3-7,10-11H,8-9H2,1-2H3,(H,20,25)(H,21,26).
What are the key properties of N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide?
N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide has a molecular weight of 381.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 4890462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).