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

C26H32N2O5 — CID 108930096

IUPACethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)CCc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H32N2O5/c1-3-32-26(31)33-23-11-9-22(10-12-23)25(30)28-16-14-21(15-17-28)18-27-24(29)13-8-20-6-4-19(2)5-7-20/h4-7,9-12,21H,3,8,13-18H2,1-2H3,(H,27,29)
InChIKeyRVQYGVSAEPSHOB-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.13
Rot. Bonds8

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

ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate (PubChem CID 108930096) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate
PubChem CID108930096
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nameethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)CCc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H32N2O5/c1-3-32-26(31)33-23-11-9-22(10-12-23)25(30)28-16-14-21(15-17-28)18-27-24(29)13-8-20-6-4-19(2)5-7-20/h4-7,9-12,21H,3,8,13-18H2,1-2H3,(H,27,29)
InChIKeyRVQYGVSAEPSHOB-UHFFFAOYSA-N
XLogP4.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930194
[4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930100
[4-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930208
ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108929904
ethyl [4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930171
ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930156
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108929937
ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930107
ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930457
ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930212
methyl 1-(4-ethoxycarbonyloxybenzoyl)piperidine-4-carboxylate
CID 108754961
ethyl [4-[4-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930118

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate (CID 108930096) is ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)CCc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The InChIKey is RVQYGVSAEPSHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-3-32-26(31)33-23-11-9-22(10-12-23)25(30)28-16-14-21(15-17-28)18-27-24(29)13-8-20-6-4-19(2)5-7-20/h4-7,9-12,21H,3,8,13-18H2,1-2H3,(H,27,29).
What are the key properties of ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate has a molecular weight of 452.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108930096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).