1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone

C19H21BrN2O — CID 86008397

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
SMILESO=C(CBr)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O/c20-15-18(23)21-11-13-22(14-12-21)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,19H,11-15H2
InChIKeyVPYIZNDOGJYITN-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.32
Rot. Bonds4

About 1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone

1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone (PubChem CID 86008397) has the molecular formula C19H21BrN2O and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
PubChem CID86008397
Molecular FormulaC19H21BrN2O
Molecular Weight373.29 g/mol
Exact Mass372.08
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
SMILESO=C(CBr)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O/c20-15-18(23)21-11-13-22(14-12-21)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,19H,11-15H2
InChIKeyVPYIZNDOGJYITN-UHFFFAOYSA-N
XLogP3.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 29263072
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
5-(4-benzhydrylpiperazin-1-yl)-3-methyl-5-oxopentanamide
CID 70074590
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone (CID 86008397) is 1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone is O=C(CBr)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone?
The InChIKey is VPYIZNDOGJYITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O/c20-15-18(23)21-11-13-22(14-12-21)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,19H,11-15H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone has a molecular weight of 373.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone is sourced from PubChem (CID 86008397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).