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

C25H24N2O3 — CID 66699502

IUPAC3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile
SMILESCC(=O)c1ccc(N(C)Cc2ccc(C(O)c3cccc(C#N)c3)cc2)c(C)c1O
InChIInChI=1S/C25H24N2O3/c1-16-23(12-11-22(17(2)28)24(16)29)27(3)15-18-7-9-20(10-8-18)25(30)21-6-4-5-19(13-21)14-26/h4-13,25,29-30H,15H2,1-3H3
InChIKeyDMILBMHRCCZYHP-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.49
Rot. Bonds6

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

3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile (PubChem CID 66699502) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile
PubChem CID66699502
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile
SMILESCC(=O)c1ccc(N(C)Cc2ccc(C(O)c3cccc(C#N)c3)cc2)c(C)c1O
InChIInChI=1S/C25H24N2O3/c1-16-23(12-11-22(17(2)28)24(16)29)27(3)15-18-7-9-20(10-8-18)25(30)21-6-4-5-19(13-21)14-26/h4-13,25,29-30H,15H2,1-3H3
InChIKeyDMILBMHRCCZYHP-UHFFFAOYSA-N
XLogP4.49
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile
CID 57438310
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid
CID 57438312
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium
CID 163899031
3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 62969511
3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015
2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile
CID 68537769
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile
CID 62971777
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile?
The IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile (CID 66699502) is 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile?
The canonical SMILES for 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile is CC(=O)c1ccc(N(C)Cc2ccc(C(O)c3cccc(C#N)c3)cc2)c(C)c1O.
What is the InChIKey of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile?
The InChIKey is DMILBMHRCCZYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-16-23(12-11-22(17(2)28)24(16)29)27(3)15-18-7-9-20(10-8-18)25(30)21-6-4-5-19(13-21)14-26/h4-13,25,29-30H,15H2,1-3H3.
What are the key properties of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile?
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile has a molecular weight of 400.48 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile is sourced from PubChem (CID 66699502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).