5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride

C20H20ClN3O — CID 134500306

IUPAC5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
SMILESCc1ccc(CN2CCN(c3ccccc3C#N)CC2)cc1C(=O)Cl
InChIInChI=1S/C20H20ClN3O/c1-15-6-7-16(12-18(15)20(21)25)14-23-8-10-24(11-9-23)19-5-3-2-4-17(19)13-22/h2-7,12H,8-11,14H2,1H3
InChIKeyLUHFRMAWVQWBPS-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.57
Rot. Bonds4

About 5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride

5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride (PubChem CID 134500306) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride.

Molecular Properties

Compound Name5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
PubChem CID134500306
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
SMILESCc1ccc(CN2CCN(c3ccccc3C#N)CC2)cc1C(=O)Cl
InChIInChI=1S/C20H20ClN3O/c1-15-6-7-16(12-18(15)20(21)25)14-23-8-10-24(11-9-23)19-5-3-2-4-17(19)13-22/h2-7,12H,8-11,14H2,1H3
InChIKeyLUHFRMAWVQWBPS-UHFFFAOYSA-N
XLogP3.57
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride?
The IUPAC name of 5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride (CID 134500306) is 5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride.
What is the SMILES notation for 5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride?
The canonical SMILES for 5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride is Cc1ccc(CN2CCN(c3ccccc3C#N)CC2)cc1C(=O)Cl.
What is the InChIKey of 5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride?
The InChIKey is LUHFRMAWVQWBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-15-6-7-16(12-18(15)20(21)25)14-23-8-10-24(11-9-23)19-5-3-2-4-17(19)13-22/h2-7,12H,8-11,14H2,1H3.
What are the key properties of 5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride?
5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride has a molecular weight of 353.85 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride is sourced from PubChem (CID 134500306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).