4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile

C28H25N5O2 — CID 10226671

IUPAC4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)ccc2N(C)CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C28H25N5O2/c1-32(26-12-9-21(16-30)13-25(26)22-5-4-6-24(14-22)35-3)18-28(34,27-17-31-19-33(27)2)23-10-7-20(15-29)8-11-23/h4-14,17,19,34H,18H2,1-3H3
InChIKeyCWDYZMAQHDNKLH-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.21
Rot. Bonds7

About 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile

4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile (PubChem CID 10226671) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile
PubChem CID10226671
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)ccc2N(C)CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C28H25N5O2/c1-32(26-12-9-21(16-30)13-25(26)22-5-4-6-24(14-22)35-3)18-28(34,27-17-31-19-33(27)2)23-10-7-20(15-29)8-11-23/h4-14,17,19,34H,18H2,1-3H3
InChIKeyCWDYZMAQHDNKLH-UHFFFAOYSA-N
XLogP4.21
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile?
The IUPAC name of 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile (CID 10226671) is 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile is COc1cccc(-c2cc(C#N)ccc2N(C)CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1.
What is the InChIKey of 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile?
The InChIKey is CWDYZMAQHDNKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-32(26-12-9-21(16-30)13-25(26)22-5-4-6-24(14-22)35-3)18-28(34,27-17-31-19-33(27)2)23-10-7-20(15-29)8-11-23/h4-14,17,19,34H,18H2,1-3H3.
What are the key properties of 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile?
4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile has a molecular weight of 463.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile is sourced from PubChem (CID 10226671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).