[4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate

C28H36N2O7 — CID 108930100

IUPAC[4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)CCc3ccc(OCC)c(OC)c3)CC2)cc1
InChIInChI=1S/C28H36N2O7/c1-4-35-24-12-6-20(18-25(24)34-3)7-13-26(31)29-19-21-14-16-30(17-15-21)27(32)22-8-10-23(11-9-22)37-28(33)36-5-2/h6,8-12,18,21H,4-5,7,13-17,19H2,1-3H3,(H,29,31)
InChIKeyMKRMPGSGJBRTKJ-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.23
Rot. Bonds11

About [4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate

[4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108930100) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is [4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108930100
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name[4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)CCc3ccc(OCC)c(OC)c3)CC2)cc1
InChIInChI=1S/C28H36N2O7/c1-4-35-24-12-6-20(18-25(24)34-3)7-13-26(31)29-19-21-14-16-30(17-15-21)27(32)22-8-10-23(11-9-22)37-28(33)36-5-2/h6,8-12,18,21H,4-5,7,13-17,19H2,1-3H3,(H,29,31)
InChIKeyMKRMPGSGJBRTKJ-UHFFFAOYSA-N
XLogP4.23
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
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)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929571
ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930096
[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930194
N-(1-benzoylpiperidin-4-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 108556529
[4-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930208
[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931691
ethyl [4-[4-[3-(2-methoxyphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930449
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108935459
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525
3-(4-ethoxy-3-methoxyphenyl)-N-[1-(3-methylbenzoyl)piperidin-4-yl]propanamide
CID 108556522
ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108929904
ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930457

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate (CID 108930100) is [4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)CCc3ccc(OCC)c(OC)c3)CC2)cc1.
What is the InChIKey of [4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is MKRMPGSGJBRTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-4-35-24-12-6-20(18-25(24)34-3)7-13-26(31)29-19-21-14-16-30(17-15-21)27(32)22-8-10-23(11-9-22)37-28(33)36-5-2/h6,8-12,18,21H,4-5,7,13-17,19H2,1-3H3,(H,29,31).
What are the key properties of [4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 512.60 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).