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

C21H19N3O3 — CID 46514997

IUPACN-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide
SMILESCc1nc2ccccc2n1CCCNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H19N3O3/c1-14-23-17-8-3-4-9-18(17)24(14)12-6-11-22-20(25)16-13-15-7-2-5-10-19(15)27-21(16)26/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,25)
InChIKeyGGRDPLUKXWRORE-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.27
Rot. Bonds5

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

N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide (PubChem CID 46514997) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide
PubChem CID46514997
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide
SMILESCc1nc2ccccc2n1CCCNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H19N3O3/c1-14-23-17-8-3-4-9-18(17)24(14)12-6-11-22-20(25)16-13-15-7-2-5-10-19(15)27-21(16)26/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,25)
InChIKeyGGRDPLUKXWRORE-UHFFFAOYSA-N
XLogP3.27
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1,2-oxazole-5-carboxamide
CID 46519962
3-bromo-2-hydroxy-5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 51122866
1-benzyl-2,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pyrrole-3-carboxamide
CID 55451237
4,5-dichloro-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 78839389
2-cyclopropyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]quinoline-4-carboxamide
CID 134036923
2-chloro-6-fluoro-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 110292027
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide
CID 46514864
4-acetamido-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 134036907
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide
CID 110440714
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-oxochromene-3-carboxamide
CID 9472621
5-(furan-2-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
CID 110309358
2-oxo-N-(2-pyrazol-1-ylethyl)chromene-3-carboxamide
CID 110742740

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide (CID 46514997) is N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide is Cc1nc2ccccc2n1CCCNC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide?
The InChIKey is GGRDPLUKXWRORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14-23-17-8-3-4-9-18(17)24(14)12-6-11-22-20(25)16-13-15-7-2-5-10-19(15)27-21(16)26/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,25).
What are the key properties of N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide?
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 3.27, 5 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]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 46514997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).