2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride

C20H21ClN2O — CID 89380080

IUPAC2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride
SMILESC=C1CN(C(c2ccccc2)c2ccccc2)CCN1CC(=O)Cl
InChIInChI=1S/C20H21ClN2O/c1-16-14-23(13-12-22(16)15-19(21)24)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,20H,1,12-15H2
InChIKeyKLGRWTNAURAZPK-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.67
Rot. Bonds5

About 2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride

2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride (PubChem CID 89380080) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride.

Molecular Properties

Compound Name2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride
PubChem CID89380080
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride
SMILESC=C1CN(C(c2ccccc2)c2ccccc2)CCN1CC(=O)Cl
InChIInChI=1S/C20H21ClN2O/c1-16-14-23(13-12-22(16)15-19(21)24)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,20H,1,12-15H2
InChIKeyKLGRWTNAURAZPK-UHFFFAOYSA-N
XLogP3.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
2-(4-benzhydrylpiperazin-1-yl)-1-phenylethanone
CID 10339151
1-benzhydryl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 82362222
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
2-(4-benzhydrylpiperazin-1-yl)-N,N-dimethylacetamide
CID 1439299
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
4-benzhydryl-1-[2-(2-oxo-3,3-diphenylpyrrolidin-1-yl)ethyl]piperazin-2-one
CID 67447183
5-benzhydryl-1,2,5-triazepane-3,7-dione
CID 22769787

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride?
The IUPAC name of 2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride (CID 89380080) is 2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride.
What is the SMILES notation for 2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride?
The canonical SMILES for 2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride is C=C1CN(C(c2ccccc2)c2ccccc2)CCN1CC(=O)Cl.
What is the InChIKey of 2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride?
The InChIKey is KLGRWTNAURAZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-16-14-23(13-12-22(16)15-19(21)24)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,20H,1,12-15H2.
What are the key properties of 2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride?
2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride has a molecular weight of 340.85 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydryl-2-methylidenepiperazin-1-yl)acetyl chloride is sourced from PubChem (CID 89380080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).