2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile

C19H29N3O2 — CID 112540026

IUPAC2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
SMILESCCCN1CCN(C(C#N)c2ccc(OCC)c(OC)c2)CC1C
InChIInChI=1S/C19H29N3O2/c1-5-9-21-10-11-22(14-15(21)3)17(13-20)16-7-8-18(24-6-2)19(12-16)23-4/h7-8,12,15,17H,5-6,9-11,14H2,1-4H3
InChIKeyISUJHZTVJLQQFE-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.07
Rot. Bonds7

About 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile

2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile (PubChem CID 112540026) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
PubChem CID112540026
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
SMILESCCCN1CCN(C(C#N)c2ccc(OCC)c(OC)c2)CC1C
InChIInChI=1S/C19H29N3O2/c1-5-9-21-10-11-22(14-15(21)3)17(13-20)16-7-8-18(24-6-2)19(12-16)23-4/h7-8,12,15,17H,5-6,9-11,14H2,1-4H3
InChIKeyISUJHZTVJLQQFE-UHFFFAOYSA-N
XLogP3.07
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile 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-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile
CID 112539850
2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540186
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
CID 84756670
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540347
2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile
CID 112540328
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-(3,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979590
2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile
CID 112540269
2-(3,4-diethylpiperazin-1-yl)-2-(4-ethoxy-3-methoxyphenyl)ethanamine
CID 83979259

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile (CID 112540026) is 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile is CCCN1CCN(C(C#N)c2ccc(OCC)c(OC)c2)CC1C.
What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile?
The InChIKey is ISUJHZTVJLQQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-5-9-21-10-11-22(14-15(21)3)17(13-20)16-7-8-18(24-6-2)19(12-16)23-4/h7-8,12,15,17H,5-6,9-11,14H2,1-4H3.
What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile?
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile has a molecular weight of 331.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).