3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide

C21H22N4O2 — CID 171064594

IUPAC3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide
SMILESCc1nc2ccc(-c3cc(C(=O)N(C)C)cc(C#N)c3C(C)(C)O)cc2[nH]1
InChIInChI=1S/C21H22N4O2/c1-12-23-17-7-6-13(10-18(17)24-12)16-9-14(20(26)25(4)5)8-15(11-22)19(16)21(2,3)27/h6-10,27H,1-5H3,(H,23,24)
InChIKeyVPKZWTIAPJDJSF-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.34
Rot. Bonds3

About 3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide

3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide (PubChem CID 171064594) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide.

Molecular Properties

Compound Name3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide
PubChem CID171064594
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide
SMILESCc1nc2ccc(-c3cc(C(=O)N(C)C)cc(C#N)c3C(C)(C)O)cc2[nH]1
InChIInChI=1S/C21H22N4O2/c1-12-23-17-7-6-13(10-18(17)24-12)16-9-14(20(26)25(4)5)8-15(11-22)19(16)21(2,3)27/h6-10,27H,1-5H3,(H,23,24)
InChIKeyVPKZWTIAPJDJSF-UHFFFAOYSA-N
XLogP3.34
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide?
The IUPAC name of 3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide (CID 171064594) is 3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide.
What is the SMILES notation for 3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide?
The canonical SMILES for 3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide is Cc1nc2ccc(-c3cc(C(=O)N(C)C)cc(C#N)c3C(C)(C)O)cc2[nH]1.
What is the InChIKey of 3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide?
The InChIKey is VPKZWTIAPJDJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-12-23-17-7-6-13(10-18(17)24-12)16-9-14(20(26)25(4)5)8-15(11-22)19(16)21(2,3)27/h6-10,27H,1-5H3,(H,23,24).
What are the key properties of 3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide?
3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide has a molecular weight of 362.43 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(2-hydroxypropan-2-yl)-N,N-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)benzamide is sourced from PubChem (CID 171064594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).