4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile

C22H24N2O3 — CID 133458100

IUPAC4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2cc(C(C)=O)ccc2C#N)c1OC1CCCC1
InChIInChI=1S/C22H24N2O3/c1-15(25)16-10-11-17(13-23)20(12-16)24-14-18-6-5-9-21(26-2)22(18)27-19-7-3-4-8-19/h5-6,9-12,19,24H,3-4,7-8,14H2,1-2H3
InChIKeyZHPYDYDFTZVFKE-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.70
Rot. Bonds7

About 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile

4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile (PubChem CID 133458100) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile
PubChem CID133458100
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2cc(C(C)=O)ccc2C#N)c1OC1CCCC1
InChIInChI=1S/C22H24N2O3/c1-15(25)16-10-11-17(13-23)20(12-16)24-14-18-6-5-9-21(26-2)22(18)27-19-7-3-4-8-19/h5-6,9-12,19,24H,3-4,7-8,14H2,1-2H3
InChIKeyZHPYDYDFTZVFKE-UHFFFAOYSA-N
XLogP4.70
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]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

4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 133456273
2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
2-cyclopentyloxy-1-ethyl-3-methoxybenzene
CID 90711986
(2S)-2-amino-N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]propanamide
CID 119324261
4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133456502
1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111564551
N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 119324271
1-[4-fluoro-3-[(2-methoxyphenyl)methylamino]phenyl]ethanone
CID 82535518
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
(2-cyclopentyloxy-3-methoxyphenyl)methanamine
CID 43471488
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile (CID 133458100) is 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile is COc1cccc(CNc2cc(C(C)=O)ccc2C#N)c1OC1CCCC1.
What is the InChIKey of 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is ZHPYDYDFTZVFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-15(25)16-10-11-17(13-23)20(12-16)24-14-18-6-5-9-21(26-2)22(18)27-19-7-3-4-8-19/h5-6,9-12,19,24H,3-4,7-8,14H2,1-2H3.
What are the key properties of 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile?
4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 364.45 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 133458100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).