5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one

C17H17ClN2O — CID 5276381

IUPAC5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one
SMILESCC(C)c1ccc(Cn2c(=O)[nH]c3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H17ClN2O/c1-11(2)13-5-3-12(4-6-13)10-20-16-9-14(18)7-8-15(16)19-17(20)21/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyKIPHWXPOQWXZLI-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.15
Rot. Bonds3

About 5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one

5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one (PubChem CID 5276381) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one
PubChem CID5276381
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one
SMILESCC(C)c1ccc(Cn2c(=O)[nH]c3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H17ClN2O/c1-11(2)13-5-3-12(4-6-13)10-20-16-9-14(18)7-8-15(16)19-17(20)21/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyKIPHWXPOQWXZLI-UHFFFAOYSA-N
XLogP4.15
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-(4,4-Bis(4-fluorophenyl)butyl)-4-piperidinyl)-5-chloro-1,3-dihydro-2H-benzimidazol-2-one
CID 65449
Sr-17018
CID 130431397
Clodazon
CID 20883
5-chloro-3-(1-naphthylmethyl)-1H-benzimidazol-2-one
CID 5276382
4-(3,4-Dichlorophenyl)-N-[4-(propan-2-YL)phenyl]piperazine-1-carboxamide
CID 3869471
Chlorphine
CID 60561198
5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazol-2-one
CID 5276377
Benzimidazolone scaffold, 15m
CID 25256855
Benzimidazolone scaffold, 15k
CID 42618267
2H-Benzimidazol-2-one, 6-chloro-1-(cyclohexylmethyl)-1,3-dihydro-
CID 5276384
1-(4-Chlorophenyl)-3-[1-(4-methylphenyl)propyl]urea
CID 3509452
1-(4-Chloro-benzyl)-3-methyl-1,3-dihydro-benzoimidazol-2-one
CID 761915

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one?
The IUPAC name of 5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one (CID 5276381) is 5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one is CC(C)c1ccc(Cn2c(=O)[nH]c3ccc(Cl)cc32)cc1.
What is the InChIKey of 5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one?
The InChIKey is KIPHWXPOQWXZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-11(2)13-5-3-12(4-6-13)10-20-16-9-14(18)7-8-15(16)19-17(20)21/h3-9,11H,10H2,1-2H3,(H,19,21).
What are the key properties of 5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one?
5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one has a molecular weight of 300.79 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 5276381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).