ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate

C24H26N2O5 — CID 108559064

IUPACethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N2O5/c1-2-30-24(29)31-21-11-9-19(10-12-21)23(28)25-20-14-16-26(17-15-20)22(27)13-8-18-6-4-3-5-7-18/h3-13,20H,2,14-17H2,1H3,(H,25,28)/b13-8+
InChIKeyAFMVGWYTFPWFNC-MDWZMJQESA-N
MW422.48 g/mol
LogP3.66
Rot. Bonds6

About ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate

ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate (PubChem CID 108559064) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
PubChem CID108559064
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nameethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N2O5/c1-2-30-24(29)31-21-11-9-19(10-12-21)23(28)25-20-14-16-26(17-15-20)22(27)13-8-18-6-4-3-5-7-18/h3-13,20H,2,14-17H2,1H3,(H,25,28)/b13-8+
InChIKeyAFMVGWYTFPWFNC-MDWZMJQESA-N
XLogP3.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.66
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

[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930544
[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930532
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
N-cyclopropyl-4-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methoxy]benzamide
CID 71841529
[4-[[1-(2-cyclopentylacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930472
ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930235
[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930237
ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548597
[4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930454
ethyl [4-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548603
ethyl [4-[[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930466
N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide
CID 76860309

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate (CID 108559064) is ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate?
The InChIKey is AFMVGWYTFPWFNC-MDWZMJQESA-N. The full InChI is InChI=1S/C24H26N2O5/c1-2-30-24(29)31-21-11-9-19(10-12-21)23(28)25-20-14-16-26(17-15-20)22(27)13-8-18-6-4-3-5-7-18/h3-13,20H,2,14-17H2,1H3,(H,25,28)/b13-8+.
What are the key properties of ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate?
ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate has a molecular weight of 422.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108559064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).