(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

C18H23N3O2 — CID 108863547

IUPAC(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)NCc1ccco1)C1CC2CCC1C2
InChIInChI=1S/C18H23N3O2/c1-12(17-8-13-4-5-14(17)7-13)20-10-15(9-19)18(22)21-11-16-3-2-6-23-16/h2-3,6,10,12-14,17,20H,4-5,7-8,11H2,1H3,(H,21,22)/b15-10-
InChIKeyJLWNQNPNXKEVFT-GDNBJRDFSA-N
MW313.40 g/mol
LogP2.72
Rot. Bonds6

About (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 108863547) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID108863547
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)NCc1ccco1)C1CC2CCC1C2
InChIInChI=1S/C18H23N3O2/c1-12(17-8-13-4-5-14(17)7-13)20-10-15(9-19)18(22)21-11-16-3-2-6-23-16/h2-3,6,10,12-14,17,20H,4-5,7-8,11H2,1H3,(H,21,22)/b15-10-
InChIKeyJLWNQNPNXKEVFT-GDNBJRDFSA-N
XLogP2.72
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823439
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823812
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822693
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(3-methylbutylamino)prop-2-enamide
CID 108863540
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108863444
(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863394
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853913
2-(2-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)acetamide
CID 51160476
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-propan-2-ylprop-2-enamide
CID 108829588
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852421
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108863285
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(3-methylanilino)prop-2-enamide
CID 108863363

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 108863547) is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is CC(N/C=C(/C#N)C(=O)NCc1ccco1)C1CC2CCC1C2.
What is the InChIKey of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is JLWNQNPNXKEVFT-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12(17-8-13-4-5-14(17)7-13)20-10-15(9-19)18(22)21-11-16-3-2-6-23-16/h2-3,6,10,12-14,17,20H,4-5,7-8,11H2,1H3,(H,21,22)/b15-10-.
What are the key properties of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108863547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).