[2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C17H21NO3 — CID 2509328

IUPAC[2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NC1CCCCC1
InChIInChI=1S/C17H21NO3/c19-16(18-15-9-5-2-6-10-15)13-21-17(20)12-11-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,18,19)/b12-11+
InChIKeyZSVFUKTZFXDVHA-VAWYXSNFSA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2509328) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2509328
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NC1CCCCC1
InChIInChI=1S/C17H21NO3/c19-16(18-15-9-5-2-6-10-15)13-21-17(20)12-11-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,18,19)/b12-11+
InChIKeyZSVFUKTZFXDVHA-VAWYXSNFSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2097084
2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
[2-(methylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413375
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2415397
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549255
[2-(Benzylamino)-2-oxoethyl] 2-methylprop-2-enoate
CID 2447792
[2-(benzylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2348156
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2366888
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2371691
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2405218
[2-oxo-2-(propylamino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413673
[2-(methylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425220

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2509328) is [2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is ZSVFUKTZFXDVHA-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(18-15-9-5-2-6-10-15)13-21-17(20)12-11-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,18,19)/b12-11+.
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2509328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).