2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide

C18H18FN5O3 — CID 55966723

IUPAC2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
SMILESCc1nc2ccccc2n1CCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C18H18FN5O3/c1-11-22-14-5-2-3-6-15(14)23(11)8-4-7-21-18(25)13-9-12(19)10-16(17(13)20)24(26)27/h2-3,5-6,9-10H,4,7-8,20H2,1H3,(H,21,25)
InChIKeyKJIWGRJQUDVINT-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.79
Rot. Bonds6

About 2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide

2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide (PubChem CID 55966723) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
PubChem CID55966723
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
SMILESCc1nc2ccccc2n1CCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C18H18FN5O3/c1-11-22-14-5-2-3-6-15(14)23(11)8-4-7-21-18(25)13-9-12(19)10-16(17(13)20)24(26)27/h2-3,5-6,9-10H,4,7-8,20H2,1H3,(H,21,25)
InChIKeyKJIWGRJQUDVINT-UHFFFAOYSA-N
XLogP2.79
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide
CID 46514864
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
3-bromo-2-hydroxy-5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 51122866
2-chloro-6-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 110292027
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide
CID 46514997
1-benzyl-2,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pyrrole-3-carboxamide
CID 55451237
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1,2-oxazole-5-carboxamide
CID 46519962
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111352718
4,5-dichloro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 78839389
2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 103877691
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029
2-cyclopropyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]quinoline-4-carboxamide
CID 134036923

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide?
The IUPAC name of 2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide (CID 55966723) is 2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide?
The canonical SMILES for 2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide is Cc1nc2ccccc2n1CCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide?
The InChIKey is KJIWGRJQUDVINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-11-22-14-5-2-3-6-15(14)23(11)8-4-7-21-18(25)13-9-12(19)10-16(17(13)20)24(26)27/h2-3,5-6,9-10H,4,7-8,20H2,1H3,(H,21,25).
What are the key properties of 2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide?
2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide has a molecular weight of 371.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 55966723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).