4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide

C27H36ClN3O3 — CID 46099106

IUPAC4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCOc1cccc(COC(CN2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H36ClN3O3/c1-33-25-9-5-6-21(18-25)20-34-26(22-10-12-23(28)13-11-22)19-30-14-16-31(17-15-30)27(32)29-24-7-3-2-4-8-24/h5-6,9-13,18,24,26H,2-4,7-8,14-17,19-20H2,1H3,(H,29,32)
InChIKeyTVFWGFXXHMBSJP-UHFFFAOYSA-N
MW486.06 g/mol
LogP5.27
Rot. Bonds8

About 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide

4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 46099106) has the molecular formula C27H36ClN3O3 and a molecular weight of 486.06 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID46099106
Molecular FormulaC27H36ClN3O3
Molecular Weight486.06 g/mol
Exact Mass485.24
IUPAC Name4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCOc1cccc(COC(CN2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H36ClN3O3/c1-33-25-9-5-6-21(18-25)20-34-26(22-10-12-23(28)13-11-22)19-30-14-16-31(17-15-30)27(32)29-24-7-3-2-4-8-24/h5-6,9-13,18,24,26H,2-4,7-8,14-17,19-20H2,1H3,(H,29,32)
InChIKeyTVFWGFXXHMBSJP-UHFFFAOYSA-N
XLogP5.27
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
CID 98159469
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92761087
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 92771165
[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 46091185
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 92771126
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612
(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770962
1-[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 46090441
(2R)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770961
4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 46092535
[4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
CID 46090387
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 92769825

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide (CID 46099106) is 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide is COc1cccc(COC(CN2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is TVFWGFXXHMBSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O3/c1-33-25-9-5-6-21(18-25)20-34-26(22-10-12-23(28)13-11-22)19-30-14-16-31(17-15-30)27(32)29-24-7-3-2-4-8-24/h5-6,9-13,18,24,26H,2-4,7-8,14-17,19-20H2,1H3,(H,29,32).
What are the key properties of 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 486.06 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 46099106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).