4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile

C32H25N5O — CID 19707472

IUPAC4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN(Cc2cncn2Cc2ccc(C#N)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C32H25N5O/c33-18-25-6-10-27(11-7-25)21-36(29-14-16-32(17-15-29)38-31-4-2-1-3-5-31)23-30-20-35-24-37(30)22-28-12-8-26(19-34)9-13-28/h1-17,20,24H,21-23H2
InChIKeyXZPYYESPOCACIN-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.67
Rot. Bonds9

About 4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 19707472) has the molecular formula C32H25N5O and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID19707472
Molecular FormulaC32H25N5O
Molecular Weight495.59 g/mol
Exact Mass495.21
IUPAC Name4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN(Cc2cncn2Cc2ccc(C#N)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C32H25N5O/c33-18-25-6-10-27(11-7-25)21-36(29-14-16-32(17-15-29)38-31-4-2-1-3-5-31)23-30-20-35-24-37(30)22-28-12-8-26(19-34)9-13-28/h1-17,20,24H,21-23H2
InChIKeyXZPYYESPOCACIN-UHFFFAOYSA-N
XLogP6.67
TPSA77.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine
CID 44341260
4-[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethyl]-piperazine-1-carboxylic acid 2-ethoxy-benzyl ester
CID 9933907
6-({[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethyl]-amino}-methyl)-3''''-ethoxy-biphenyl-3-carbonitrile
CID 16726090
2-[[5-[(4-Methoxy-3-phenylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline
CID 44158362
4-Fluoro-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
CID 44372893
N-[[4-cyano-2-(3-ethoxyphenyl)phenyl]methyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]acetamide
CID 44394915
6-[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethoxymethyl]-3''-ethoxy-biphenyl-3-carbonitrile
CID 44394924
4-[[[3-[(4-Cyanophenyl)methyl]imidazol-4-yl]methyl-methylamino]methyl]-3-(3-ethoxyphenyl)benzonitrile
CID 44394934
4-[5-(4-Cyano-phenoxymethyl)-imidazol-1-ylmethyl]-2-naphthalen-1-yl-benzonitrile
CID 44395068
4-((1-(4-cyanobenzyl)-1H-imidazol-5-yl)methoxy)-2-(naphthalen-1-yl)benzonitrile
CID 44395096
4-[[4-[(4-Cyanophenoxy)methyl]imidazol-1-yl]methyl]-2-naphthalen-2-ylbenzonitrile
CID 44445096
23-Oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3(27),4,6,9,11,13(26),16,18-octaene-10-carbonitrile
CID 9801069

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 19707472) is 4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(CN(Cc2cncn2Cc2ccc(C#N)cc2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is XZPYYESPOCACIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O/c33-18-25-6-10-27(11-7-25)21-36(29-14-16-32(17-15-29)38-31-4-2-1-3-5-31)23-30-20-35-24-37(30)22-28-12-8-26(19-34)9-13-28/h1-17,20,24H,21-23H2.
What are the key properties of 4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 495.59 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[N-[(4-cyanophenyl)methyl]-4-phenoxyanilino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 19707472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).