3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile

C33H40N2O2 — CID 142214300

IUPAC3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile
SMILESC=C(NC(CC(C)C)c1cc(C)cc(C)c1)c1cc(COc2cc(C#N)ccc2OC)ccc1CCC
InChIInChI=1S/C33H40N2O2/c1-8-9-28-12-10-27(21-37-33-19-26(20-34)11-13-32(33)36-7)18-30(28)25(6)35-31(14-22(2)3)29-16-23(4)15-24(5)17-29/h10-13,15-19,22,31,35H,6,8-9,14,21H2,1-5,7H3
InChIKeyVPSASRFBTHTWTQ-UHFFFAOYSA-N
MW496.70 g/mol
LogP8.06
Rot. Bonds12

About 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile

3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile (PubChem CID 142214300) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile
PubChem CID142214300
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile
SMILESC=C(NC(CC(C)C)c1cc(C)cc(C)c1)c1cc(COc2cc(C#N)ccc2OC)ccc1CCC
InChIInChI=1S/C33H40N2O2/c1-8-9-28-12-10-27(21-37-33-19-26(20-34)11-13-32(33)36-7)18-30(28)25(6)35-31(14-22(2)3)29-16-23(4)15-24(5)17-29/h10-13,15-19,22,31,35H,6,8-9,14,21H2,1-5,7H3
InChIKeyVPSASRFBTHTWTQ-UHFFFAOYSA-N
XLogP8.06
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-[(3-cyanophenoxy)methyl]-N-[1-(3,5-dimethylphenyl)propyl]-2-propylbenzamide
CID 142214210
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
2-(4-cyano-2-methoxyphenoxy)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028682
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
5-cyano-2-methoxy-N-[2-(2-phenylmethoxy-4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 18457002

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile?
The IUPAC name of 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile (CID 142214300) is 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile?
The canonical SMILES for 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile is C=C(NC(CC(C)C)c1cc(C)cc(C)c1)c1cc(COc2cc(C#N)ccc2OC)ccc1CCC.
What is the InChIKey of 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile?
The InChIKey is VPSASRFBTHTWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-8-9-28-12-10-27(21-37-33-19-26(20-34)11-13-32(33)36-7)18-30(28)25(6)35-31(14-22(2)3)29-16-23(4)15-24(5)17-29/h10-13,15-19,22,31,35H,6,8-9,14,21H2,1-5,7H3.
What are the key properties of 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile?
3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile has a molecular weight of 496.70 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-[[1-(3,5-dimethylphenyl)-3-methylbutyl]amino]ethenyl]-4-propylphenyl]methoxy]-4-methoxybenzonitrile is sourced from PubChem (CID 142214300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).