[4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate

C22H30N2O5 — CID 108932430

IUPAC[4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)/C=C/C2CCCCC2)cc1
InChIInChI=1S/C22H30N2O5/c1-2-28-22(27)29-19-12-10-18(11-13-19)21(26)24-16-6-15-23-20(25)14-9-17-7-4-3-5-8-17/h9-14,17H,2-8,15-16H2,1H3,(H,23,25)(H,24,26)/b14-9+
InChIKeyQOBVXWYTKJDLLG-NTEUORMPSA-N
MW402.49 g/mol
LogP3.59
Rot. Bonds9

About [4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate

[4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108932430) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108932430
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)/C=C/C2CCCCC2)cc1
InChIInChI=1S/C22H30N2O5/c1-2-28-22(27)29-19-12-10-18(11-13-19)21(26)24-16-6-15-23-20(25)14-9-17-7-4-3-5-8-17/h9-14,17H,2-8,15-16H2,1H3,(H,23,25)(H,24,26)/b14-9+
InChIKeyQOBVXWYTKJDLLG-NTEUORMPSA-N
XLogP3.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932436
[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537565
[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930544
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929880
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
N-[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 108935169
[4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108929872
ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932294

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate (CID 108932430) is [4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)/C=C/C2CCCCC2)cc1.
What is the InChIKey of [4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is QOBVXWYTKJDLLG-NTEUORMPSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-2-28-22(27)29-19-12-10-18(11-13-19)21(26)24-16-6-15-23-20(25)14-9-17-7-4-3-5-8-17/h9-14,17H,2-8,15-16H2,1H3,(H,23,25)(H,24,26)/b14-9+.
What are the key properties of [4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
[4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 402.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108932430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).