4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile

C17H14Cl2N2O2 — CID 133458309

IUPAC4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H14Cl2N2O2/c1-10(22)15-3-2-11(8-20)4-16(15)21-9-17(23)12-5-13(18)7-14(19)6-12/h2-7,17,21,23H,9H2,1H3
InChIKeyBSZCRGKZHNKJQZ-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.21
Rot. Bonds5

About 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile

4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile (PubChem CID 133458309) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile
PubChem CID133458309
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H14Cl2N2O2/c1-10(22)15-3-2-11(8-20)4-16(15)21-9-17(23)12-5-13(18)7-14(19)6-12/h2-7,17,21,23H,9H2,1H3
InChIKeyBSZCRGKZHNKJQZ-UHFFFAOYSA-N
XLogP4.21
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile 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

2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile
CID 133457407
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-acetyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 133496794
N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide
CID 133455891
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62104481
4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide
CID 133455913
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile (CID 133458309) is 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile is CC(=O)c1ccc(C#N)cc1NCC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The InChIKey is BSZCRGKZHNKJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2/c1-10(22)15-3-2-11(8-20)4-16(15)21-9-17(23)12-5-13(18)7-14(19)6-12/h2-7,17,21,23H,9H2,1H3.
What are the key properties of 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile?
4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile has a molecular weight of 349.22 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile is sourced from PubChem (CID 133458309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).