(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate

C18H17N3O4 — CID 7149862

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate
SMILES[H]/N=C(\C)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/h2-8,15,20-21H,10-11H2,1H3/b20-12+
InChIKeyQTMUDOMSTPJDPP-UDWIEESQSA-N
MW339.35 g/mol
LogP2.80
Rot. Bonds8

About (3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate

(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate (PubChem CID 7149862) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate
PubChem CID7149862
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate
SMILES[H]/N=C(\C)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/h2-8,15,20-21H,10-11H2,1H3/b20-12+
InChIKeyQTMUDOMSTPJDPP-UDWIEESQSA-N
XLogP2.80
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate
CID 3592546
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150042
(2-anilino-2-oxoethyl) 2-(furan-2-ylmethylamino)benzoate
CID 2613781
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 42968380
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613697
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 18075738
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150083
[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 (3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate (CID 7149862) is (3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccccc1NCc1ccco1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is QTMUDOMSTPJDPP-UDWIEESQSA-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/h2-8,15,20-21H,10-11H2,1H3/b20-12+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate?
(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 339.35 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 7149862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).