[1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate

C20H31NO3 — CID 132518526

IUPAC[1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)NC1CCCCC1)C(C)C1CC=C(C)CC1
InChIInChI=1S/C20H31NO3/c1-4-18(22)24-19(15(3)16-12-10-14(2)11-13-16)20(23)21-17-8-6-5-7-9-17/h4,10,15-17,19H,1,5-9,11-13H2,2-3H3,(H,21,23)
InChIKeyXYSQWDGGNYYPFX-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.92
Rot. Bonds6

About [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate

[1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate (PubChem CID 132518526) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
PubChem CID132518526
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)NC1CCCCC1)C(C)C1CC=C(C)CC1
InChIInChI=1S/C20H31NO3/c1-4-18(22)24-19(15(3)16-12-10-14(2)11-13-16)20(23)21-17-8-6-5-7-9-17/h4,10,15-17,19H,1,5-9,11-13H2,2-3H3,(H,21,23)
InChIKeyXYSQWDGGNYYPFX-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohex-2-en-1-yl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171342423
[(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate
CID 11442137
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] cyclohexanecarboxylate
CID 55313098
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-cyclohexylacetate
CID 55325022
[(E,1R,2R)-1-cyclohexyl-1-(decanoylamino)-5-ethoxy-5-oxopent-3-en-2-yl] decanoate
CID 102529848
[3-(4-Methylcyclohex-3-en-1-yl)-1-oxo-1-(pentylamino)butan-2-yl] prop-2-enoate
CID 132518523
[1-(Tert-butylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
CID 132518524
[1-[(2-Ethoxy-2-oxoethyl)amino]-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate
CID 132518525
PassCAO3
CID 168433793

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
The IUPAC name of [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate (CID 132518526) is [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate is C=CC(=O)OC(C(=O)NC1CCCCC1)C(C)C1CC=C(C)CC1.
What is the InChIKey of [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
The InChIKey is XYSQWDGGNYYPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-4-18(22)24-19(15(3)16-12-10-14(2)11-13-16)20(23)21-17-8-6-5-7-9-17/h4,10,15-17,19H,1,5-9,11-13H2,2-3H3,(H,21,23).
What are the key properties of [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate?
[1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate has a molecular weight of 333.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-3-(4-methylcyclohex-3-en-1-yl)-1-oxobutan-2-yl] prop-2-enoate is sourced from PubChem (CID 132518526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).