2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile

C20H24N4 — CID 135144401

IUPAC2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCc1ccc(NCc2cc(N3CCN(C)CC3)ccc2C#N)cc1
InChIInChI=1S/C20H24N4/c1-16-3-6-19(7-4-16)22-15-18-13-20(8-5-17(18)14-21)24-11-9-23(2)10-12-24/h3-8,13,22H,9-12,15H2,1-2H3
InChIKeyGPJYJKHMWLBXOZ-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.23
Rot. Bonds4

About 2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile

2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 135144401) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID135144401
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCc1ccc(NCc2cc(N3CCN(C)CC3)ccc2C#N)cc1
InChIInChI=1S/C20H24N4/c1-16-3-6-19(7-4-16)22-15-18-13-20(8-5-17(18)14-21)24-11-9-23(2)10-12-24/h3-8,13,22H,9-12,15H2,1-2H3
InChIKeyGPJYJKHMWLBXOZ-UHFFFAOYSA-N
XLogP3.23
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

LY-165163
CID 121930
1-(1-Naphthyl)piperazine
CID 1342
N-(2-Cyanophenyl)piperazine
CID 2735875
1-(Naphthalen-2-yl)piperazine
CID 2760172
1-(1-Naphthyl)piperazine hydrochloride
CID 2737391
3-Fluoro-4-piperazin-1-yl-benzonitrile
CID 596113
1-(2,3-Xylyl)piperazine
CID 70541
1-(3,4-Xylyl)piperazine
CID 2723782
4-Anilino-1-benzylpiperidine-4-carbonitrile
CID 70412
Desmethylmianserin
CID 115194
4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine
CID 16760588
1-(5,6,7,8-Tetrahydronaphthalen-1-yl)piperazine
CID 98698

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile (CID 135144401) is 2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile is Cc1ccc(NCc2cc(N3CCN(C)CC3)ccc2C#N)cc1.
What is the InChIKey of 2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is GPJYJKHMWLBXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-16-3-6-19(7-4-16)22-15-18-13-20(8-5-17(18)14-21)24-11-9-23(2)10-12-24/h3-8,13,22H,9-12,15H2,1-2H3.
What are the key properties of 2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 320.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 135144401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).