4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile

C19H21N3O — CID 8592395

IUPAC4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cccc(N2CCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C19H21N3O/c1-23-19-4-2-3-18(13-19)22-11-9-21(10-12-22)15-17-7-5-16(14-20)6-8-17/h2-8,13H,9-12,15H2,1H3
InChIKeyOVYKLAVNQAKVKV-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.89
Rot. Bonds4

About 4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 8592395) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID8592395
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cccc(N2CCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C19H21N3O/c1-23-19-4-2-3-18(13-19)22-11-9-21(10-12-22)15-17-7-5-16(14-20)6-8-17/h2-8,13H,9-12,15H2,1H3
InChIKeyOVYKLAVNQAKVKV-UHFFFAOYSA-N
XLogP2.89
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile (CID 8592395) is 4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile is COc1cccc(N2CCN(Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is OVYKLAVNQAKVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-23-19-4-2-3-18(13-19)22-11-9-21(10-12-22)15-17-7-5-16(14-20)6-8-17/h2-8,13H,9-12,15H2,1H3.
What are the key properties of 4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 307.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8592395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).