1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one

C25H33ClN2O2 — CID 92760270

IUPAC1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1cccc(CO[C@@H](CN2CCN(C(=O)CC(C)C)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H33ClN2O2/c1-19(2)15-25(29)28-13-11-27(12-14-28)17-24(22-7-9-23(26)10-8-22)30-18-21-6-4-5-20(3)16-21/h4-10,16,19,24H,11-15,17-18H2,1-3H3/t24-/m0/s1
InChIKeyJVVWNVXXTQVDCF-DEOSSOPVSA-N
MW429.00 g/mol
LogP5.10
Rot. Bonds8

About 1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 92760270) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID92760270
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1cccc(CO[C@@H](CN2CCN(C(=O)CC(C)C)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H33ClN2O2/c1-19(2)15-25(29)28-13-11-27(12-14-28)17-24(22-7-9-23(26)10-8-22)30-18-21-6-4-5-20(3)16-21/h4-10,16,19,24H,11-15,17-18H2,1-3H3/t24-/m0/s1
InChIKeyJVVWNVXXTQVDCF-DEOSSOPVSA-N
XLogP5.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.00
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92768950
1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46092378
(2-chlorophenyl)-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769697
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 92769682
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612
4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide
CID 92769631
4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 46092535
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine
CID 46099198
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092299
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 46092555
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92770659
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92761087

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one (CID 92760270) is 1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one is Cc1cccc(CO[C@@H](CN2CCN(C(=O)CC(C)C)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is JVVWNVXXTQVDCF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-19(2)15-25(29)28-13-11-27(12-14-28)17-24(22-7-9-23(26)10-8-22)30-18-21-6-4-5-20(3)16-21/h4-10,16,19,24H,11-15,17-18H2,1-3H3/t24-/m0/s1.
What are the key properties of 1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 429.00 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 92760270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).