[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C19H23NO3 — CID 2366888

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NCCC1=CCCCC1
InChIInChI=1S/C19H23NO3/c21-18(20-14-13-17-9-5-2-6-10-17)15-23-19(22)12-11-16-7-3-1-4-8-16/h1,3-4,7-9,11-12H,2,5-6,10,13-15H2,(H,20,21)/b12-11+
InChIKeyDNVVMNSQMGGEKM-VAWYXSNFSA-N
MW313.40 g/mol
LogP3.25
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2366888) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2366888
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NCCC1=CCCCC1
InChIInChI=1S/C19H23NO3/c21-18(20-14-13-17-9-5-2-6-10-17)15-23-19(22)12-11-16-7-3-1-4-8-16/h1,3-4,7-9,11-12H,2,5-6,10,13-15H2,(H,20,21)/b12-11+
InChIKeyDNVVMNSQMGGEKM-VAWYXSNFSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.25
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2366888) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is DNVVMNSQMGGEKM-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H23NO3/c21-18(20-14-13-17-9-5-2-6-10-17)15-23-19(22)12-11-16-7-3-1-4-8-16/h1,3-4,7-9,11-12H,2,5-6,10,13-15H2,(H,20,21)/b12-11+.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 313.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2366888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).