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

C26H32N2O7 — CID 108929571

IUPAC[4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(OCC)c(OC)c3)CC2)cc1
InChIInChI=1S/C26H32N2O7/c1-4-33-22-12-6-19(18-23(22)32-3)7-13-24(29)27-14-16-28(17-15-27)25(30)20-8-10-21(11-9-20)35-26(31)34-5-2/h6,8-12,18H,4-5,7,13-17H2,1-3H3
InChIKeyLXGHNNAOSGNYCK-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.55
Rot. Bonds9

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

[4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108929571) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is [4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108929571
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name[4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(OCC)c(OC)c3)CC2)cc1
InChIInChI=1S/C26H32N2O7/c1-4-33-22-12-6-19(18-23(22)32-3)7-13-24(29)27-14-16-28(17-15-27)25(30)20-8-10-21(11-9-20)35-26(31)34-5-2/h6,8-12,18H,4-5,7,13-17H2,1-3H3
InChIKeyLXGHNNAOSGNYCK-UHFFFAOYSA-N
XLogP3.55
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930100
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929592
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929726
[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929732
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108544807
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108536920
ethyl [4-[4-[3-(2-fluorophenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929588
3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547719
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108534071

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate (CID 108929571) is [4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(OCC)c(OC)c3)CC2)cc1.
What is the InChIKey of [4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is LXGHNNAOSGNYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-4-33-22-12-6-19(18-23(22)32-3)7-13-24(29)27-14-16-28(17-15-27)25(30)20-8-10-21(11-9-20)35-26(31)34-5-2/h6,8-12,18H,4-5,7,13-17H2,1-3H3.
What are the key properties of [4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 484.55 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).