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

C25H30N2O5 — CID 108930457

IUPACethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)CCc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C25H30N2O5/c1-3-31-25(30)32-22-10-8-20(9-11-22)24(29)27-15-13-21(14-16-27)26-23(28)12-7-19-6-4-5-18(2)17-19/h4-6,8-11,17,21H,3,7,12-16H2,1-2H3,(H,26,28)
InChIKeyPNBHBCRJYQSBOE-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.88
Rot. Bonds7

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

ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate (PubChem CID 108930457) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
PubChem CID108930457
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Nameethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)CCc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C25H30N2O5/c1-3-31-25(30)32-22-10-8-20(9-11-22)24(29)27-15-13-21(14-16-27)26-23(28)12-7-19-6-4-5-18(2)17-19/h4-6,8-11,17,21H,3,7,12-16H2,1-2H3,(H,26,28)
InChIKeyPNBHBCRJYQSBOE-UHFFFAOYSA-N
XLogP3.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.88
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

ethyl [4-[4-[3-(2-methoxyphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930449
[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930194
[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374
ethyl [4-[4-[[2-(2-methylphenyl)acetyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930423
[4-[4-(3,3-dimethylbutanoylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563377
ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930460
[4-[4-[[2-(2-ethoxyphenoxy)acetyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930343
ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930096
3-(3-methylphenyl)-N-(1-pentanoylpiperidin-4-yl)propanamide
CID 110819545
ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108551456
3-(4-ethoxy-3-methoxyphenyl)-N-[1-(3-methylbenzoyl)piperidin-4-yl]propanamide
CID 108556522
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929592

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate (CID 108930457) is ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)CCc3cccc(C)c3)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate?
The InChIKey is PNBHBCRJYQSBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-31-25(30)32-22-10-8-20(9-11-22)24(29)27-15-13-21(14-16-27)26-23(28)12-7-19-6-4-5-18(2)17-19/h4-6,8-11,17,21H,3,7,12-16H2,1-2H3,(H,26,28).
What are the key properties of ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate has a molecular weight of 438.52 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108930457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).