1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C17H25ClN2O — CID 129255637

IUPAC1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(CN2CCN(C(=O)C(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C17H25ClN2O/c1-13-5-6-14(11-15(13)18)12-19-7-9-20(10-8-19)16(21)17(2,3)4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyJRNOKBBGNFJWPK-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.34
Rot. Bonds2

About 1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 129255637) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID129255637
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(CN2CCN(C(=O)C(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C17H25ClN2O/c1-13-5-6-14(11-15(13)18)12-19-7-9-20(10-8-19)16(21)17(2,3)4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyJRNOKBBGNFJWPK-UHFFFAOYSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113074562
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
CID 6736448
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 106818963
2-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119832630
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 106819036
N-(3-chloro-4-methylphenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106860
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 106817832

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 129255637) is 1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is Cc1ccc(CN2CCN(C(=O)C(C)(C)C)CC2)cc1Cl.
What is the InChIKey of 1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JRNOKBBGNFJWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-13-5-6-14(11-15(13)18)12-19-7-9-20(10-8-19)16(21)17(2,3)4/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 308.85 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 129255637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).