ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate

C26H30N2O5 — CID 108930212

IUPACethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)/C=C/c3ccccc3C)CC2)cc1
InChIInChI=1S/C26H30N2O5/c1-3-32-26(31)33-23-11-8-22(9-12-23)25(30)28-16-14-20(15-17-28)18-27-24(29)13-10-21-7-5-4-6-19(21)2/h4-13,20H,3,14-18H2,1-2H3,(H,27,29)/b13-10+
InChIKeyWNXSBFIVOFBGBD-JLHYYAGUSA-N
MW450.54 g/mol
LogP4.21
Rot. Bonds7

About ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate

ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate (PubChem CID 108930212) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
PubChem CID108930212
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nameethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)/C=C/c3ccccc3C)CC2)cc1
InChIInChI=1S/C26H30N2O5/c1-3-32-26(31)33-23-11-8-22(9-12-23)25(30)28-16-14-20(15-17-28)18-27-24(29)13-10-21-7-5-4-6-19(21)2/h4-13,20H,3,14-18H2,1-2H3,(H,27,29)/b13-10+
InChIKeyWNXSBFIVOFBGBD-JLHYYAGUSA-N
XLogP4.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108929904
ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930156
[4-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930208
ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930107
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108929937
ethyl [4-[4-[[2-(2-methylphenyl)acetyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930423
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
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
ethyl [4-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108929913
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-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate (CID 108930212) is ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)/C=C/c3ccccc3C)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
The InChIKey is WNXSBFIVOFBGBD-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-3-32-26(31)33-23-11-8-22(9-12-23)25(30)28-16-14-20(15-17-28)18-27-24(29)13-10-21-7-5-4-6-19(21)2/h4-13,20H,3,14-18H2,1-2H3,(H,27,29)/b13-10+.
What are the key properties of ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate has a molecular weight of 450.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108930212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).