[2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone

C32H46N2O8 — CID 4079895

IUPAC[2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CC(C)N(C(=O)c3cc(OCC)c(OCC)c(OCC)c3)CC2C)cc(OCC)c1OCC
InChIInChI=1S/C32H46N2O8/c1-9-37-25-15-23(16-26(38-10-2)29(25)41-13-5)31(35)33-19-22(8)34(20-21(33)7)32(36)24-17-27(39-11-3)30(42-14-6)28(18-24)40-12-4/h15-18,21-22H,9-14,19-20H2,1-8H3
InChIKeyBJBBPEZQLOWVHY-UHFFFAOYSA-N
MW586.73 g/mol
LogP5.45
Rot. Bonds14

About [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone

[2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone (PubChem CID 4079895) has the molecular formula C32H46N2O8 and a molecular weight of 586.73 g/mol. Its IUPAC name is [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name[2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
PubChem CID4079895
Molecular FormulaC32H46N2O8
Molecular Weight586.73 g/mol
Exact Mass586.33
IUPAC Name[2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CC(C)N(C(=O)c3cc(OCC)c(OCC)c(OCC)c3)CC2C)cc(OCC)c1OCC
InChIInChI=1S/C32H46N2O8/c1-9-37-25-15-23(16-26(38-10-2)29(25)41-13-5)31(35)33-19-22(8)34(20-21(33)7)32(36)24-17-27(39-11-3)30(42-14-6)28(18-24)40-12-4/h15-18,21-22H,9-14,19-20H2,1-8H3
InChIKeyBJBBPEZQLOWVHY-UHFFFAOYSA-N
XLogP5.45
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone with MolForge

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Related Compounds

[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(3,4,5-triethoxyphenyl)methanone
CID 8948754
(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 2311582
[2-(1-aminoethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 119435293
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
[3-(hydroxymethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 110294879
methyl N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]carbamate
CID 108564110
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567965
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride
CID 119543739
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]pentane-1,4-dione
CID 108534384
[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 57072970
1-[1-(3,4,5-triethoxybenzoyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121154021

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone (CID 4079895) is [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone is CCOc1cc(C(=O)N2CC(C)N(C(=O)c3cc(OCC)c(OCC)c(OCC)c3)CC2C)cc(OCC)c1OCC.
What is the InChIKey of [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is BJBBPEZQLOWVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O8/c1-9-37-25-15-23(16-26(38-10-2)29(25)41-13-5)31(35)33-19-22(8)34(20-21(33)7)32(36)24-17-27(39-11-3)30(42-14-6)28(18-24)40-12-4/h15-18,21-22H,9-14,19-20H2,1-8H3.
What are the key properties of [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone?
[2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 586.73 g/mol, XLogP of 5.45, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 4079895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).