[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

C18H22N2O4 — CID 7914703

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C(C#N)=C/c1ccco1)C1CCCCC1
InChIInChI=1S/C18H22N2O4/c1-2-20(15-7-4-3-5-8-15)17(21)13-24-18(22)14(12-19)11-16-9-6-10-23-16/h6,9-11,15H,2-5,7-8,13H2,1H3/b14-11+
InChIKeyKVVKAMFSBQXVOC-SDNWHVSQSA-N
MW330.38 g/mol
LogP2.91
Rot. Bonds6

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 7914703) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID7914703
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCCN(C(=O)COC(=O)/C(C#N)=C/c1ccco1)C1CCCCC1
InChIInChI=1S/C18H22N2O4/c1-2-20(15-7-4-3-5-8-15)17(21)13-24-18(22)14(12-19)11-16-9-6-10-23-16/h6,9-11,15H,2-5,7-8,13H2,1H3/b14-11+
InChIKeyKVVKAMFSBQXVOC-SDNWHVSQSA-N
XLogP2.91
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560260
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate
CID 78503039
(E)-2-cyano-N-cycloheptyl-3-(furan-2-yl)prop-2-enamide
CID 840729
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560226
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914646
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506452
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914692
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914466
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914514

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 7914703) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is CCN(C(=O)COC(=O)/C(C#N)=C/c1ccco1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is KVVKAMFSBQXVOC-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-20(15-7-4-3-5-8-15)17(21)13-24-18(22)14(12-19)11-16-9-6-10-23-16/h6,9-11,15H,2-5,7-8,13H2,1H3/b14-11+.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7914703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).