1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one

C26H35ClN2O3 — CID 92761087

IUPAC1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(C[C@@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN2O3/c1-4-21(5-2)26(30)29-15-13-28(14-16-29)18-25(22-9-11-23(27)12-10-22)32-19-20-7-6-8-24(17-20)31-3/h6-12,17,21,25H,4-5,13-16,18-19H2,1-3H3/t25-/m1/s1
InChIKeyMWAOAXJONSOLDC-RUZDIDTESA-N
MW459.03 g/mol
LogP5.19
Rot. Bonds10

About 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one

1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 92761087) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID92761087
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(C[C@@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN2O3/c1-4-21(5-2)26(30)29-15-13-28(14-16-29)18-25(22-9-11-23(27)12-10-22)32-19-20-7-6-8-24(17-20)31-3/h6-12,17,21,25H,4-5,13-16,18-19H2,1-3H3/t25-/m1/s1
InChIKeyMWAOAXJONSOLDC-RUZDIDTESA-N
XLogP5.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770962
(2R)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770961
1-[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 46090441
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 92771165
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 92769825
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 92771126
[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 46091185
4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 46099106
methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
CID 98159469
1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098950
[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 98284901

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one (CID 92761087) is 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(C[C@@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is MWAOAXJONSOLDC-RUZDIDTESA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-4-21(5-2)26(30)29-15-13-28(14-16-29)18-25(22-9-11-23(27)12-10-22)32-19-20-7-6-8-24(17-20)31-3/h6-12,17,21,25H,4-5,13-16,18-19H2,1-3H3/t25-/m1/s1.
What are the key properties of 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 459.03 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 92761087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).