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

C23H29ClN2O — CID 134798077

IUPAC1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(-c2ccccc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C23H29ClN2O/c1-17-9-10-18(15-21(17)24)20-8-6-5-7-19(20)16-25-11-13-26(14-12-25)22(27)23(2,3)4/h5-10,15H,11-14,16H2,1-4H3
InChIKeyNCLNVCKWCOWLCV-UHFFFAOYSA-N
MW384.95 g/mol
LogP5.01
Rot. Bonds3

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

1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 134798077) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID134798077
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(-c2ccccc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C23H29ClN2O/c1-17-9-10-18(15-21(17)24)20-8-6-5-7-19(20)16-25-11-13-26(14-12-25)22(27)23(2,3)4/h5-10,15H,11-14,16H2,1-4H3
InChIKeyNCLNVCKWCOWLCV-UHFFFAOYSA-N
XLogP5.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 134798077) is 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is Cc1ccc(-c2ccccc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1Cl.
What is the InChIKey of 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NCLNVCKWCOWLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O/c1-17-9-10-18(15-21(17)24)20-8-6-5-7-19(20)16-25-11-13-26(14-12-25)22(27)23(2,3)4/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 384.95 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134798077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).