2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile

C20H21ClN4 — CID 170580463

IUPAC2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile
SMILESCc1ccc(C(C)(C)CNc2nc3cccc(C#N)c3n2C)cc1Cl
InChIInChI=1S/C20H21ClN4/c1-13-8-9-15(10-16(13)21)20(2,3)12-23-19-24-17-7-5-6-14(11-22)18(17)25(19)4/h5-10H,12H2,1-4H3,(H,23,24)
InChIKeyZOJGEFCLTIHOBC-UHFFFAOYSA-N
MW352.87 g/mol
LogP4.80
Rot. Bonds4

About 2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile

2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile (PubChem CID 170580463) has the molecular formula C20H21ClN4 and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile
PubChem CID170580463
Molecular FormulaC20H21ClN4
Molecular Weight352.87 g/mol
Exact Mass352.15
IUPAC Name2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile
SMILESCc1ccc(C(C)(C)CNc2nc3cccc(C#N)c3n2C)cc1Cl
InChIInChI=1S/C20H21ClN4/c1-13-8-9-15(10-16(13)21)20(2,3)12-23-19-24-17-7-5-6-14(11-22)18(17)25(19)4/h5-10H,12H2,1-4H3,(H,23,24)
InChIKeyZOJGEFCLTIHOBC-UHFFFAOYSA-N
XLogP4.80
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile (CID 170580463) is 2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile is Cc1ccc(C(C)(C)CNc2nc3cccc(C#N)c3n2C)cc1Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile?
The InChIKey is ZOJGEFCLTIHOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4/c1-13-8-9-15(10-16(13)21)20(2,3)12-23-19-24-17-7-5-6-14(11-22)18(17)25(19)4/h5-10H,12H2,1-4H3,(H,23,24).
What are the key properties of 2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile?
2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile has a molecular weight of 352.87 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methylphenyl)-2-methylpropyl]amino]-3-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 170580463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).