[4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone

C27H35ClN2O3 — CID 46090387

IUPAC[4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
SMILESCOc1cccc(C(CN2CCN(C(=O)C3CCCCC3)CC2)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C27H35ClN2O3/c1-32-25-12-6-10-23(18-25)26(33-20-21-7-5-11-24(28)17-21)19-29-13-15-30(16-14-29)27(31)22-8-3-2-4-9-22/h5-7,10-12,17-18,22,26H,2-4,8-9,13-16,19-20H2,1H3
InChIKeyYTFOOLPFMTVBNJ-UHFFFAOYSA-N
MW471.04 g/mol
LogP5.33
Rot. Bonds8

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

[4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone (PubChem CID 46090387) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is [4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
PubChem CID46090387
Molecular FormulaC27H35ClN2O3
Molecular Weight471.04 g/mol
Exact Mass470.23
IUPAC Name[4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
SMILESCOc1cccc(C(CN2CCN(C(=O)C3CCCCC3)CC2)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C27H35ClN2O3/c1-32-25-12-6-10-23(18-25)26(33-20-21-7-5-11-24(28)17-21)19-29-13-15-30(16-14-29)27(31)22-8-3-2-4-9-22/h5-7,10-12,17-18,22,26H,2-4,8-9,13-16,19-20H2,1H3
InChIKeyYTFOOLPFMTVBNJ-UHFFFAOYSA-N
XLogP5.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92760960
4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 93017263
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 92768528
1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 92769696
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 92771345
(3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 98284836
4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 98257301
4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
CID 46099138
4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 46099106
[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 98379527
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 46098993

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone (CID 46090387) is [4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone is COc1cccc(C(CN2CCN(C(=O)C3CCCCC3)CC2)OCc2cccc(Cl)c2)c1.
What is the InChIKey of [4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone?
The InChIKey is YTFOOLPFMTVBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O3/c1-32-25-12-6-10-23(18-25)26(33-20-21-7-5-11-24(28)17-21)19-29-13-15-30(16-14-29)27(31)22-8-3-2-4-9-22/h5-7,10-12,17-18,22,26H,2-4,8-9,13-16,19-20H2,1H3.
What are the key properties of [4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone?
[4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone has a molecular weight of 471.04 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 46090387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).