4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate

C34H50N2O10 — CID 56589395

IUPAC4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCCN2CCN(CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)C(C)(C)C2)cc(OC)c1OC
InChIInChI=1S/C34H50N2O10/c1-34(2)23-35(13-9-11-17-45-32(37)24-19-26(39-3)30(43-7)27(20-24)40-4)15-16-36(34)14-10-12-18-46-33(38)25-21-28(41-5)31(44-8)29(22-25)42-6/h19-22H,9-18,23H2,1-8H3
InChIKeyFCTANTXOYZZAMO-UHFFFAOYSA-N
MW646.78 g/mol
LogP4.71
Rot. Bonds18

About 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate

4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate (PubChem CID 56589395) has the molecular formula C34H50N2O10 and a molecular weight of 646.78 g/mol. Its IUPAC name is 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate
PubChem CID56589395
Molecular FormulaC34H50N2O10
Molecular Weight646.78 g/mol
Exact Mass646.35
IUPAC Name4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCCN2CCN(CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)C(C)(C)C2)cc(OC)c1OC
InChIInChI=1S/C34H50N2O10/c1-34(2)23-35(13-9-11-17-45-32(37)24-19-26(39-3)30(43-7)27(20-24)40-4)15-16-36(34)14-10-12-18-46-33(38)25-21-28(41-5)31(44-8)29(22-25)42-6/h19-22H,9-18,23H2,1-8H3
InChIKeyFCTANTXOYZZAMO-UHFFFAOYSA-N
XLogP4.71
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate
CID 20600681
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
octyl 3,4,5-trimethoxybenzoate
CID 54343365
3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 110185187
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063
3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 170609268
3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
CID 110185724
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 110184847

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate (CID 56589395) is 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCCCN2CCN(CCCCOC(=O)c3cc(OC)c(OC)c(OC)c3)C(C)(C)C2)cc(OC)c1OC.
What is the InChIKey of 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate?
The InChIKey is FCTANTXOYZZAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O10/c1-34(2)23-35(13-9-11-17-45-32(37)24-19-26(39-3)30(43-7)27(20-24)40-4)15-16-36(34)14-10-12-18-46-33(38)25-21-28(41-5)31(44-8)29(22-25)42-6/h19-22H,9-18,23H2,1-8H3.
What are the key properties of 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate?
4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate has a molecular weight of 646.78 g/mol, XLogP of 4.71, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 56589395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).