[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate

C25H27ClN2O5 — CID 108930237

IUPAC[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H27ClN2O5/c1-2-32-25(31)33-22-10-6-20(7-11-22)24(30)27-17-19-13-15-28(16-14-19)23(29)12-5-18-3-8-21(26)9-4-18/h3-12,19H,2,13-17H2,1H3,(H,27,30)/b12-5+
InChIKeyHCSDSWTXEIPOCL-LFYBBSHMSA-N
MW470.95 g/mol
LogP4.56
Rot. Bonds7

About [4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate

[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108930237) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is [4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108930237
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Name[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H27ClN2O5/c1-2-32-25(31)33-22-10-6-20(7-11-22)24(30)27-17-19-13-15-28(16-14-19)23(29)12-5-18-3-8-21(26)9-4-18/h3-12,19H,2,13-17H2,1H3,(H,27,30)/b12-5+
InChIKeyHCSDSWTXEIPOCL-LFYBBSHMSA-N
XLogP4.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 54.56
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-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930235
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108929937
ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930249
[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930265
ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108559064
ethyl [4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930171
ethyl [4-[[1-(3-methoxypropanoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930091
ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930107
ethyl [4-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108929913
[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930544
[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931095
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108930237) is [4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is HCSDSWTXEIPOCL-LFYBBSHMSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c1-2-32-25(31)33-22-10-6-20(7-11-22)24(30)27-17-19-13-15-28(16-14-19)23(29)12-5-18-3-8-21(26)9-4-18/h3-12,19H,2,13-17H2,1H3,(H,27,30)/b12-5+.
What are the key properties of [4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 470.95 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).