4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile

C28H25N5O — CID 16726090

IUPAC4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile
SMILESCCOc1cccc(-c2cc(C#N)ccc2CNCc2cncn2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C28H25N5O/c1-2-34-27-5-3-4-24(13-27)28-12-23(15-30)10-11-25(28)16-31-17-26-18-32-20-33(26)19-22-8-6-21(14-29)7-9-22/h3-13,18,20,31H,2,16-17,19H2,1H3
InChIKeyZSITWYGPKGRMKP-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.03
Rot. Bonds9

About 4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile

4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile (PubChem CID 16726090) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile
PubChem CID16726090
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile
SMILESCCOc1cccc(-c2cc(C#N)ccc2CNCc2cncn2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C28H25N5O/c1-2-34-27-5-3-4-24(13-27)28-12-23(15-30)10-11-25(28)16-31-17-26-18-32-20-33(26)19-22-8-6-21(14-29)7-9-22/h3-13,18,20,31H,2,16-17,19H2,1H3
InChIKeyZSITWYGPKGRMKP-UHFFFAOYSA-N
XLogP5.03
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile?
The IUPAC name of 4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile (CID 16726090) is 4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile.
What is the SMILES notation for 4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile?
The canonical SMILES for 4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile is CCOc1cccc(-c2cc(C#N)ccc2CNCc2cncn2Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile?
The InChIKey is ZSITWYGPKGRMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O/c1-2-34-27-5-3-4-24(13-27)28-12-23(15-30)10-11-25(28)16-31-17-26-18-32-20-33(26)19-22-8-6-21(14-29)7-9-22/h3-13,18,20,31H,2,16-17,19H2,1H3.
What are the key properties of 4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile?
4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile has a molecular weight of 447.54 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile is sourced from PubChem (CID 16726090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).