[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate

C22H24N2O6 — CID 108533189

IUPAC[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccc(OC(C)=O)c3)CC2)c1
InChIInChI=1S/C22H24N2O6/c1-15(25)30-18-6-4-5-16(11-18)21(26)23-7-9-24(10-8-23)22(27)17-12-19(28-2)14-20(13-17)29-3/h4-6,11-14H,7-10H2,1-3H3
InChIKeyFGJGPWUCAHGERQ-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.23
Rot. Bonds5

About [3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate

[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108533189) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate
PubChem CID108533189
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccc(OC(C)=O)c3)CC2)c1
InChIInChI=1S/C22H24N2O6/c1-15(25)30-18-6-4-5-16(11-18)21(26)23-7-9-24(10-8-23)22(27)17-12-19(28-2)14-20(13-17)29-3/h4-6,11-14H,7-10H2,1-3H3
InChIKeyFGJGPWUCAHGERQ-UHFFFAOYSA-N
XLogP2.23
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.23
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-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926754
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108926732
phenyl 4-(3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110365696
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl] acetate
CID 57224433
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926782

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate (CID 108533189) is [3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate is COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccc(OC(C)=O)c3)CC2)c1.
What is the InChIKey of [3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is FGJGPWUCAHGERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-15(25)30-18-6-4-5-16(11-18)21(26)23-7-9-24(10-8-23)22(27)17-12-19(28-2)14-20(13-17)29-3/h4-6,11-14H,7-10H2,1-3H3.
What are the key properties of [3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate?
[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 412.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108533189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).