2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile

C21H26N4 — CID 135144497

IUPAC2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCc1ccc(N(C)Cc2cc(N3CCN(C)CC3)ccc2C#N)cc1
InChIInChI=1S/C21H26N4/c1-17-4-7-20(8-5-17)24(3)16-19-14-21(9-6-18(19)15-22)25-12-10-23(2)11-13-25/h4-9,14H,10-13,16H2,1-3H3
InChIKeyHOEPJJTZZOTDOH-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.25
Rot. Bonds4

About 2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile

2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 135144497) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID135144497
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCc1ccc(N(C)Cc2cc(N3CCN(C)CC3)ccc2C#N)cc1
InChIInChI=1S/C21H26N4/c1-17-4-7-20(8-5-17)24(3)16-19-14-21(9-6-18(19)15-22)25-12-10-23(2)11-13-25/h4-9,14H,10-13,16H2,1-3H3
InChIKeyHOEPJJTZZOTDOH-UHFFFAOYSA-N
XLogP3.25
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile (CID 135144497) is 2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile is Cc1ccc(N(C)Cc2cc(N3CCN(C)CC3)ccc2C#N)cc1.
What is the InChIKey of 2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is HOEPJJTZZOTDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4/c1-17-4-7-20(8-5-17)24(3)16-19-14-21(9-6-18(19)15-22)25-12-10-23(2)11-13-25/h4-9,14H,10-13,16H2,1-3H3.
What are the key properties of 2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 334.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N,4-dimethylanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 135144497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).