3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate

C25H32N2O6 — CID 50944048

IUPAC3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCN2CCCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H32N2O6/c1-30-21-17-20(18-22(31-2)23(21)32-3)25(29)33-16-8-12-26-11-7-13-27(15-14-26)24(28)19-9-5-4-6-10-19/h4-6,9-10,17-18H,7-8,11-16H2,1-3H3
InChIKeyUPLSSZAEUBFQTR-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.11
Rot. Bonds9

About 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate

3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate (PubChem CID 50944048) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
PubChem CID50944048
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCN2CCCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H32N2O6/c1-30-21-17-20(18-22(31-2)23(21)32-3)25(29)33-16-8-12-26-11-7-13-27(15-14-26)24(28)19-9-5-4-6-10-19/h4-6,9-10,17-18H,7-8,11-16H2,1-3H3
InChIKeyUPLSSZAEUBFQTR-UHFFFAOYSA-N
XLogP3.11
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 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
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-(2-phenoxyethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 27846975
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2927354
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 170609268
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 110185187
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446
4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate
CID 56589395

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate (CID 50944048) is 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCCN2CCCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate?
The InChIKey is UPLSSZAEUBFQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-30-21-17-20(18-22(31-2)23(21)32-3)25(29)33-16-8-12-26-11-7-13-27(15-14-26)24(28)19-9-5-4-6-10-19/h4-6,9-10,17-18H,7-8,11-16H2,1-3H3.
What are the key properties of 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate?
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate has a molecular weight of 456.54 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 50944048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).