[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate

C25H30N2O6 — CID 108926846

IUPAC[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)c3cccc(OC(C)=O)c3)CC2)cc1OC
InChIInChI=1S/C25H30N2O6/c1-18(28)33-21-7-4-6-20(17-21)25(30)27-13-5-12-26(14-15-27)24(29)11-9-19-8-10-22(31-2)23(16-19)32-3/h4,6-8,10,16-17H,5,9,11-15H2,1-3H3
InChIKeyBRWMBYWCFINQMT-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.94
Rot. Bonds7

About [3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate

[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108926846) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is [3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108926846
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)c3cccc(OC(C)=O)c3)CC2)cc1OC
InChIInChI=1S/C25H30N2O6/c1-18(28)33-21-7-4-6-20(17-21)25(30)27-13-5-12-26(14-15-27)24(29)11-9-19-8-10-22(31-2)23(16-19)32-3/h4,6-8,10,16-17H,5,9,11-15H2,1-3H3
InChIKeyBRWMBYWCFINQMT-UHFFFAOYSA-N
XLogP2.94
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 38462463
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
[3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926777
[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926770
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108544807
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544951
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543378
3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
[3-[4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926754

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108926846) is [3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate is COc1ccc(CCC(=O)N2CCCN(C(=O)c3cccc(OC(C)=O)c3)CC2)cc1OC.
What is the InChIKey of [3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is BRWMBYWCFINQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-18(28)33-21-7-4-6-20(17-21)25(30)27-13-5-12-26(14-15-27)24(29)11-9-19-8-10-22(31-2)23(16-19)32-3/h4,6-8,10,16-17H,5,9,11-15H2,1-3H3.
What are the key properties of [3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 454.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).