5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one

C16H21ClN2O — CID 147081851

IUPAC5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one
SMILESCC(=O)CCCc1nc2cc(CCCCl)ccc2n1C
InChIInChI=1S/C16H21ClN2O/c1-12(20)5-3-7-16-18-14-11-13(6-4-10-17)8-9-15(14)19(16)2/h8-9,11H,3-7,10H2,1-2H3
InChIKeyBHBQNFQGFFZIRZ-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.66
Rot. Bonds7

About 5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one

5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one (PubChem CID 147081851) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one.

Molecular Properties

Compound Name5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one
PubChem CID147081851
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one
SMILESCC(=O)CCCc1nc2cc(CCCCl)ccc2n1C
InChIInChI=1S/C16H21ClN2O/c1-12(20)5-3-7-16-18-14-11-13(6-4-10-17)8-9-15(14)19(16)2/h8-9,11H,3-7,10H2,1-2H3
InChIKeyBHBQNFQGFFZIRZ-UHFFFAOYSA-N
XLogP3.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083
lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 71543132
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
CID 118314753
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one
CID 158970964
methyl 4-(1,2-dimethylbenzimidazol-5-yl)butanoate
CID 96675259
4-(2-cyclopropyl-1-methylbenzimidazol-5-yl)butan-2-one
CID 82497246
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
2-(4-chlorobutyl)-1-methylbenzimidazole
CID 43142612
4-(1-methylimidazo[4,5-c]pyridin-2-yl)butan-2-one
CID 83857986

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one?
The IUPAC name of 5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one (CID 147081851) is 5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one.
What is the SMILES notation for 5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one?
The canonical SMILES for 5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one is CC(=O)CCCc1nc2cc(CCCCl)ccc2n1C.
What is the InChIKey of 5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one?
The InChIKey is BHBQNFQGFFZIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-12(20)5-3-7-16-18-14-11-13(6-4-10-17)8-9-15(14)19(16)2/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one?
5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one has a molecular weight of 292.81 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-chloropropyl)-1-methylbenzimidazol-2-yl]pentan-2-one is sourced from PubChem (CID 147081851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).