(4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate

C18H17N3O4 — CID 3592546

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1ccccc1NCc1ccco1
InChIInChI=1S/C18H17N3O4/c1-12(20)15(9-19)17(22)11-25-18(23)14-6-2-3-7-16(14)21-10-13-5-4-8-24-13/h2-8,21H,10-11,20H2,1H3
InChIKeyFWRBYEWFEBZAQG-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.37
Rot. Bonds7

About (4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate

(4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate (PubChem CID 3592546) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate
PubChem CID3592546
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1ccccc1NCc1ccco1
InChIInChI=1S/C18H17N3O4/c1-12(20)15(9-19)17(22)11-25-18(23)14-6-2-3-7-16(14)21-10-13-5-4-8-24-13/h2-8,21H,10-11,20H2,1H3
InChIKeyFWRBYEWFEBZAQG-UHFFFAOYSA-N
XLogP2.37
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150042
(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate
CID 7149862
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 18075738
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
[2-(butylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7149879
(2-anilino-2-oxoethyl) 2-(furan-2-ylmethylamino)benzoate
CID 2613781
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 42968380
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613697
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150083
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 4840922
[2-oxo-2-(4-propylphenyl)ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224156
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150103

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate (CID 3592546) is (4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate is CC(N)=C(C#N)C(=O)COC(=O)c1ccccc1NCc1ccco1.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is FWRBYEWFEBZAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(20)15(9-19)17(22)11-25-18(23)14-6-2-3-7-16(14)21-10-13-5-4-8-24-13/h2-8,21H,10-11,20H2,1H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate?
(4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 339.35 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 3592546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).