2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone

C16H23ClN2O — CID 2454968

IUPAC2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(C)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1
InChIInChI=1S/C16H23ClN2O/c1-13(2)15-5-3-14(4-6-15)12-18-7-9-19(10-8-18)16(20)11-17/h3-6,13H,7-12H2,1-2H3
InChIKeyBXZZMVFMFMOOLE-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.69
Rot. Bonds4

About 2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 2454968) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID2454968
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(C)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1
InChIInChI=1S/C16H23ClN2O/c1-13(2)15-5-3-14(4-6-15)12-18-7-9-19(10-8-18)16(20)11-17/h3-6,13H,7-12H2,1-2H3
InChIKeyBXZZMVFMFMOOLE-UHFFFAOYSA-N
XLogP2.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.69
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

N,N-Dibenzyl-2-chloroacetamide
CID 220099
Acetamide, N,N'-(1,4-phenylenebis(methylene))bis(2,2-dichloro-N-ethyl-
CID 15128
1-(4-Benzylpiperidin-1-yl)-2-chloroethan-1-one
CID 1129608
2-Chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 4264695
3-Methyl-1-[4-(4-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 742522
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
2-Chloro-1-[4-(1-phenylethyl)piperazin-1-yl]ethan-1-one hydrochloride
CID 16196748
1-(4-Benzylpiperazin-1-yl)-2,2-dichloroethanone
CID 2133895
(4-Benzylpiperidinecarbonyl)methylene chloride
CID 4251733
2-Chloro-1-[4-[(3-methylphenyl)methyl]-1-piperazinyl]ethanone
CID 2454965
N-(2-(1-benzylpiperidin-4-yl)ethyl)-N-methylacetamide
CID 9993507
1-[4-[[4-[4-(Piperidin-1-ylmethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone
CID 44414369

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone (CID 2454968) is 2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone is CC(C)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1.
What is the InChIKey of 2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is BXZZMVFMFMOOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-13(2)15-5-3-14(4-6-15)12-18-7-9-19(10-8-18)16(20)11-17/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 294.83 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2454968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).