[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C18H22N2O5 — CID 7852080

IUPAC[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccco1)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H22N2O5/c21-16(13-25-17(22)9-8-15-7-4-12-24-15)20-18(23)19-11-10-14-5-2-1-3-6-14/h4-5,7-9,12H,1-3,6,10-11,13H2,(H2,19,20,21,23)/b9-8+
InChIKeyHTEWAHLQHSGMDB-CMDGGOBGSA-N
MW346.38 g/mol
LogP2.55
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7852080) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7852080
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccco1)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H22N2O5/c21-16(13-25-17(22)9-8-15-7-4-12-24-15)20-18(23)19-11-10-14-5-2-1-3-6-14/h4-5,7-9,12H,1-3,6,10-11,13H2,(H2,19,20,21,23)/b9-8+
InChIKeyHTEWAHLQHSGMDB-CMDGGOBGSA-N
XLogP2.55
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852272
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3661194
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5151438
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]furan-2-carboxamide
CID 110865984
trans-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019494
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3490448
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010151
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
CID 7966334
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630880
[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2429932
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010152

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7852080) is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccco1)NC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is HTEWAHLQHSGMDB-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H22N2O5/c21-16(13-25-17(22)9-8-15-7-4-12-24-15)20-18(23)19-11-10-14-5-2-1-3-6-14/h4-5,7-9,12H,1-3,6,10-11,13H2,(H2,19,20,21,23)/b9-8+.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 346.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7852080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).