2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone

C14H18BrClN2O — CID 176515965

IUPAC2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCN(C(=O)Cc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C14H18BrClN2O/c1-17-11-4-6-18(7-5-11)14(19)9-10-2-3-13(16)12(15)8-10/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyOKWKUTDMQHQLKJ-UHFFFAOYSA-N
MW345.67 g/mol
LogP2.86
Rot. Bonds3

About 2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone

2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone (PubChem CID 176515965) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
PubChem CID176515965
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCN(C(=O)Cc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C14H18BrClN2O/c1-17-11-4-6-18(7-5-11)14(19)9-10-2-3-13(16)12(15)8-10/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyOKWKUTDMQHQLKJ-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119562540
2-(4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119563636
2-(2-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 90382743
2-(4-cyclopropylphenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 170984520
[4-[(3-bromo-4-chlorophenyl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 83232075
N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide
CID 87021342
2-[3-[(2-chlorophenyl)methoxy]phenyl]-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119562373
2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 176516010
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]acetamide
CID 49348733
2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561369

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone (CID 176515965) is 2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone is CNC1CCN(C(=O)Cc2ccc(Cl)c(Br)c2)CC1.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone?
The InChIKey is OKWKUTDMQHQLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-17-11-4-6-18(7-5-11)14(19)9-10-2-3-13(16)12(15)8-10/h2-3,8,11,17H,4-7,9H2,1H3.
What are the key properties of 2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone?
2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone has a molecular weight of 345.67 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 176515965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).