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

C19H21ClN4 — CID 135144390

IUPAC2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(CNc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C19H21ClN4/c1-23-8-10-24(11-9-23)19-7-2-15(13-21)16(12-19)14-22-18-5-3-17(20)4-6-18/h2-7,12,22H,8-11,14H2,1H3
InChIKeyIAEWRNBWHQOVRK-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.58
Rot. Bonds4

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

2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 135144390) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is 2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID135144390
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(CNc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C19H21ClN4/c1-23-8-10-24(11-9-23)19-7-2-15(13-21)16(12-19)14-22-18-5-3-17(20)4-6-18/h2-7,12,22H,8-11,14H2,1H3
InChIKeyIAEWRNBWHQOVRK-UHFFFAOYSA-N
XLogP3.58
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile (CID 135144390) is 2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile is CN1CCN(c2ccc(C#N)c(CNc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of 2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is IAEWRNBWHQOVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4/c1-23-8-10-24(11-9-23)19-7-2-15(13-21)16(12-19)14-22-18-5-3-17(20)4-6-18/h2-7,12,22H,8-11,14H2,1H3.
What are the key properties of 2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 340.86 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloroanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 135144390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).