4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile

C21H24N4O2 — CID 109029510

IUPAC4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
SMILESCOc1ccccc1N1CCN(C(=O)CCNc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H24N4O2/c1-27-20-5-3-2-4-19(20)24-12-14-25(15-13-24)21(26)10-11-23-18-8-6-17(16-22)7-9-18/h2-9,23H,10-15H2,1H3
InChIKeyIZZLVJUZEWYLAK-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.72
Rot. Bonds6

About 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile

4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile (PubChem CID 109029510) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
PubChem CID109029510
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
SMILESCOc1ccccc1N1CCN(C(=O)CCNc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H24N4O2/c1-27-20-5-3-2-4-19(20)24-12-14-25(15-13-24)21(26)10-11-23-18-8-6-17(16-22)7-9-18/h2-9,23H,10-15H2,1H3
InChIKeyIZZLVJUZEWYLAK-UHFFFAOYSA-N
XLogP2.72
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]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

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one
CID 109029490
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029504
3-(2,6-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029461
3-(3-acetylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029494
3-(2-ethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029463
3-(2-methoxy-5-methylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 47877476
2-anilino-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826557
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018947
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one
CID 109029444
2-(4-acetylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 71116229
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methoxypropylamino)propan-1-one
CID 109015536
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile?
The IUPAC name of 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile (CID 109029510) is 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile is COc1ccccc1N1CCN(C(=O)CCNc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile?
The InChIKey is IZZLVJUZEWYLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-27-20-5-3-2-4-19(20)24-12-14-25(15-13-24)21(26)10-11-23-18-8-6-17(16-22)7-9-18/h2-9,23H,10-15H2,1H3.
What are the key properties of 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile?
4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile has a molecular weight of 364.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile is sourced from PubChem (CID 109029510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).