ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate

C24H28N2O6 — CID 108929592

IUPACethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C24H28N2O6/c1-3-31-24(29)32-20-10-8-19(9-11-20)23(28)26-15-13-25(14-16-26)22(27)12-7-18-5-4-6-21(17-18)30-2/h4-6,8-11,17H,3,7,12-16H2,1-2H3
InChIKeyNPCXCFDJSLHAOY-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.15
Rot. Bonds7

About ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate

ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate (PubChem CID 108929592) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
PubChem CID108929592
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C24H28N2O6/c1-3-31-24(29)32-20-10-8-19(9-11-20)23(28)26-15-13-25(14-16-26)22(27)12-7-18-5-4-6-21(17-18)30-2/h4-6,8-11,17H,3,7,12-16H2,1-2H3
InChIKeyNPCXCFDJSLHAOY-UHFFFAOYSA-N
XLogP3.15
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929726
[4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929571
[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929732
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
ethyl [4-[4-[3-(2-fluorophenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929588
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932396
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930457
[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930194

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate (CID 108929592) is ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCc3cccc(OC)c3)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate?
The InChIKey is NPCXCFDJSLHAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-3-31-24(29)32-20-10-8-19(9-11-20)23(28)26-15-13-25(14-16-26)22(27)12-7-18-5-4-6-21(17-18)30-2/h4-6,8-11,17H,3,7,12-16H2,1-2H3.
What are the key properties of ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate has a molecular weight of 440.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108929592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).