3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile

C25H24N2O2 — CID 57438310

IUPAC3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile
SMILESCC(=O)c1ccc(N(C)Cc2ccc(Cc3cccc(C#N)c3)cc2)c(C)c1O
InChIInChI=1S/C25H24N2O2/c1-17-24(12-11-23(18(2)28)25(17)29)27(3)16-20-9-7-19(8-10-20)13-21-5-4-6-22(14-21)15-26/h4-12,14,29H,13,16H2,1-3H3
InChIKeyXIWXCQKGSJTEOH-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.00
Rot. Bonds6

About 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile

3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile (PubChem CID 57438310) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile
PubChem CID57438310
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile
SMILESCC(=O)c1ccc(N(C)Cc2ccc(Cc3cccc(C#N)c3)cc2)c(C)c1O
InChIInChI=1S/C25H24N2O2/c1-17-24(12-11-23(18(2)28)25(17)29)27(3)16-20-9-7-19(8-10-20)13-21-5-4-6-22(14-21)15-26/h4-12,14,29H,13,16H2,1-3H3
InChIKeyXIWXCQKGSJTEOH-UHFFFAOYSA-N
XLogP5.00
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699502
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid
CID 57438312
3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 62969511
3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015
3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile
CID 62971777
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
CID 83119462
N-[(3-cyanophenyl)methyl]-4-hydroxy-N,2-dimethylbenzamide
CID 103863635
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
CID 57438401

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile (CID 57438310) is 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile is CC(=O)c1ccc(N(C)Cc2ccc(Cc3cccc(C#N)c3)cc2)c(C)c1O.
What is the InChIKey of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile?
The InChIKey is XIWXCQKGSJTEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-17-24(12-11-23(18(2)28)25(17)29)27(3)16-20-9-7-19(8-10-20)13-21-5-4-6-22(14-21)15-26/h4-12,14,29H,13,16H2,1-3H3.
What are the key properties of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile?
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile has a molecular weight of 384.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile is sourced from PubChem (CID 57438310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).