[3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C32H44N2O8 — CID 14801775

IUPAC[3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(CCC3CCCCC3)C2)cc(OC)c1OC
InChIInChI=1S/C32H44N2O8/c1-37-25-16-22(17-26(38-2)29(25)41-5)31(35)33-14-15-34(24(20-33)13-12-21-10-8-7-9-11-21)32(36)23-18-27(39-3)30(42-6)28(19-23)40-4/h16-19,21,24H,7-15,20H2,1-6H3
InChIKeyIZAIJLDIXMKDIW-UHFFFAOYSA-N
MW584.71 g/mol
LogP5.07
Rot. Bonds11

About [3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 14801775) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is [3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID14801775
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name[3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(CCC3CCCCC3)C2)cc(OC)c1OC
InChIInChI=1S/C32H44N2O8/c1-37-25-16-22(17-26(38-2)29(25)41-5)31(35)33-14-15-34(24(20-33)13-12-21-10-8-7-9-11-21)32(36)23-18-27(39-3)30(42-6)28(19-23)40-4/h16-19,21,24H,7-15,20H2,1-6H3
InChIKeyIZAIJLDIXMKDIW-UHFFFAOYSA-N
XLogP5.07
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate
CID 3075901
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate
CID 10461497
3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea
CID 3013154
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(3-methylbutan-2-yl)carbamate
CID 10077575
1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 3013156
[3-(methylamino)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 81469626
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid
CID 155095353
[2-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 119435295
[4-(2-cyclohexylethyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 168948500
N-propyl-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide
CID 49402246

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 14801775) is [3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(CCC3CCCCC3)C2)cc(OC)c1OC.
What is the InChIKey of [3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is IZAIJLDIXMKDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-37-25-16-22(17-26(38-2)29(25)41-5)31(35)33-14-15-34(24(20-33)13-12-21-10-8-7-9-11-21)32(36)23-18-27(39-3)30(42-6)28(19-23)40-4/h16-19,21,24H,7-15,20H2,1-6H3.
What are the key properties of [3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 584.71 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 14801775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).