5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

C16H17N3O — CID 60688526

IUPAC5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(C)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C16H17N3O/c1-10-5-11(2)7-12(6-10)9-17-13-3-4-14-15(8-13)19-16(20)18-14/h3-8,17H,9H2,1-2H3,(H2,18,19,20)
InChIKeyQXTWGSGYFXWWCO-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.09
Rot. Bonds3

About 5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 60688526) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID60688526
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(C)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1
InChIInChI=1S/C16H17N3O/c1-10-5-11(2)7-12(6-10)9-17-13-3-4-14-15(8-13)19-16(20)18-14/h3-8,17H,9H2,1-2H3,(H2,18,19,20)
InChIKeyQXTWGSGYFXWWCO-UHFFFAOYSA-N
XLogP3.09
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 755955
5-[(2,4,6-trimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 28622210
5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43644891
5-[(4-fluoro-2-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 62125418
5-(2-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 43201929
methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
CID 115233592
5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 81143259
5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 28622281
5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17057913
1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile
CID 103202567
5-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060009
5-[(4-ethoxy-3-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058888

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 60688526) is 5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is Cc1cc(C)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QXTWGSGYFXWWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-10-5-11(2)7-12(6-10)9-17-13-3-4-14-15(8-13)19-16(20)18-14/h3-8,17H,9H2,1-2H3,(H2,18,19,20).
What are the key properties of 5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 267.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 60688526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).