5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one

C16H15ClN2O — CID 62388732

IUPAC5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cccc(CC(Cl)c2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C16H15ClN2O/c1-10-3-2-4-11(7-10)8-13(17)12-5-6-14-15(9-12)19-16(20)18-14/h2-7,9,13H,8H2,1H3,(H2,18,19,20)
InChIKeyZJNGAFJSGSKUNG-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.69
Rot. Bonds3

About 5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one

5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 62388732) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID62388732
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cccc(CC(Cl)c2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C16H15ClN2O/c1-10-3-2-4-11(7-10)8-13(17)12-5-6-14-15(9-12)19-16(20)18-14/h2-7,9,13H,8H2,1H3,(H2,18,19,20)
InChIKeyZJNGAFJSGSKUNG-UHFFFAOYSA-N
XLogP3.69
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61085159
5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61086586
5-[1-chloro-2-(2-chlorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61085374
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61084951
2-bromo-6-[1-chloro-2-(3-methylphenyl)ethyl]naphthalene
CID 115354481
1-[1-chloro-2-(3-methylphenyl)ethyl]-3,5-difluorobenzene
CID 63542357
1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene
CID 63429653
4-[1-chloro-2-(3-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284301
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene
CID 55200198
5-[1-amino-2-(3-methoxyphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43186861
1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene
CID 63543740
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
CID 104661522

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 62388732) is 5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one is Cc1cccc(CC(Cl)c2ccc3[nH]c(=O)[nH]c3c2)c1.
What is the InChIKey of 5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZJNGAFJSGSKUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-10-3-2-4-11(7-10)8-13(17)12-5-6-14-15(9-12)19-16(20)18-14/h2-7,9,13H,8H2,1H3,(H2,18,19,20).
What are the key properties of 5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 286.76 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 62388732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).