(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone

C13H16BrClN2O — CID 81049506

IUPAC(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)c(Cl)c2)CCN1C
InChIInChI=1S/C13H16BrClN2O/c1-9-8-17(6-5-16(9)2)13(18)10-3-4-11(14)12(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyBVRAQZQXEHRNBR-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.88
Rot. Bonds1

About (4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone

(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone (PubChem CID 81049506) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is (4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
PubChem CID81049506
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)c(Cl)c2)CCN1C
InChIInChI=1S/C13H16BrClN2O/c1-9-8-17(6-5-16(9)2)13(18)10-3-4-11(14)12(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyBVRAQZQXEHRNBR-UHFFFAOYSA-N
XLogP2.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-chlorophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646480
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79595257
(4-bromo-3-chlorophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 81002489
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone
CID 81005040
(4-bromo-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002096
1-(4-bromo-3-chlorobenzoyl)piperidine-3-carboxamide
CID 80961813
(4-bromo-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113259178
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
(5-chlorofuran-2-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 103725307
(3-chloro-4-hydroxyphenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 55218173
1-(4-bromo-3-chlorobenzoyl)pyrrolidine-3-carboxamide
CID 113259113

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone (CID 81049506) is (4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(Br)c(Cl)c2)CCN1C.
What is the InChIKey of (4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is BVRAQZQXEHRNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-9-8-17(6-5-16(9)2)13(18)10-3-4-11(14)12(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of (4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 331.64 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 81049506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).