2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile

C19H22N4 — CID 11601955

IUPAC2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C19H22N4/c1-22-9-11-23(12-10-22)18-8-7-17(14-20)19(13-18)21-15-16-5-3-2-4-6-16/h2-8,13,21H,9-12,15H2,1H3
InChIKeyHZHGVNZFZLEQOX-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.92
Rot. Bonds4

About 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile

2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 11601955) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID11601955
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C19H22N4/c1-22-9-11-23(12-10-22)18-8-7-17(14-20)19(13-18)21-15-16-5-3-2-4-6-16/h2-8,13,21H,9-12,15H2,1H3
InChIKeyHZHGVNZFZLEQOX-UHFFFAOYSA-N
XLogP2.92
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile (CID 11601955) is 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile is CN1CCN(c2ccc(C#N)c(NCc3ccccc3)c2)CC1.
What is the InChIKey of 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is HZHGVNZFZLEQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-22-9-11-23(12-10-22)18-8-7-17(14-20)19(13-18)21-15-16-5-3-2-4-6-16/h2-8,13,21H,9-12,15H2,1H3.
What are the key properties of 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile?
2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 306.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 11601955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).