methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate

C32H26N4O2 — CID 10368640

IUPACmethyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc(C#N)cc3)cc2-c2ccccc2)c1
InChIInChI=1S/C32H26N4O2/c1-38-32(37)27-9-5-8-26(16-27)30-15-14-28(17-31(30)25-6-3-2-4-7-25)35-20-29-19-34-22-36(29)21-24-12-10-23(18-33)11-13-24/h2-17,19,22,35H,20-21H2,1H3
InChIKeyPWGAFSATAZGSFE-UHFFFAOYSA-N
MW498.59 g/mol
LogP6.54
Rot. Bonds8

About methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate

methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate (PubChem CID 10368640) has the molecular formula C32H26N4O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
PubChem CID10368640
Molecular FormulaC32H26N4O2
Molecular Weight498.59 g/mol
Exact Mass498.21
IUPAC Namemethyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc(C#N)cc3)cc2-c2ccccc2)c1
InChIInChI=1S/C32H26N4O2/c1-38-32(37)27-9-5-8-26(16-27)30-15-14-28(17-31(30)25-6-3-2-4-7-25)35-20-29-19-34-22-36(29)21-24-12-10-23(18-33)11-13-24/h2-17,19,22,35H,20-21H2,1H3
InChIKeyPWGAFSATAZGSFE-UHFFFAOYSA-N
XLogP6.54
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate with MolForge

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Related Compounds

3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
CID 10972793
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid
CID 10293633
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72546536
3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66119257
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoic acid
CID 11296263
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide
CID 70230844
methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate
CID 45139279
methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
CID 174634005
4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
CID 22254300
2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66135638

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate?
The IUPAC name of methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate (CID 10368640) is methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate is COC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc(C#N)cc3)cc2-c2ccccc2)c1.
What is the InChIKey of methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate?
The InChIKey is PWGAFSATAZGSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O2/c1-38-32(37)27-9-5-8-26(16-27)30-15-14-28(17-31(30)25-6-3-2-4-7-25)35-20-29-19-34-22-36(29)21-24-12-10-23(18-33)11-13-24/h2-17,19,22,35H,20-21H2,1H3.
What are the key properties of methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate?
methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate has a molecular weight of 498.59 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate is sourced from PubChem (CID 10368640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).