[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C18H17FN2O4 — CID 18092409

IUPAC[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(CCC#N)Cc2ccco2)cc1F
InChIInChI=1S/C18H17FN2O4/c1-13-5-6-14(10-16(13)19)18(23)25-12-17(22)21(8-3-7-20)11-15-4-2-9-24-15/h2,4-6,9-10H,3,8,11-12H2,1H3
InChIKeyXUBQFVFKPCLPOI-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.83
Rot. Bonds7

About [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 18092409) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID18092409
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(CCC#N)Cc2ccco2)cc1F
InChIInChI=1S/C18H17FN2O4/c1-13-5-6-14(10-16(13)19)18(23)25-12-17(22)21(8-3-7-20)11-15-4-2-9-24-15/h2,4-6,9-10H,3,8,11-12H2,1H3
InChIKeyXUBQFVFKPCLPOI-UHFFFAOYSA-N
XLogP2.83
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 63679913
4-amino-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 54874085
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 60520035
N-(2-cyanoethyl)-2-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)acetamide
CID 86910321
[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16565310
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534277
N-(2-cyanoethyl)-2-(2,6-dimethylanilino)-N-(furan-2-ylmethyl)acetamide
CID 86910776
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(propylamino)acetamide
CID 60687664
2-(tert-butylamino)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 78923666
N-(2-cyanoethyl)-2-(2-formylphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 38898878
N-(2-cyanoethyl)-2-[(2,4-dimethylphenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 18087127
2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8622273

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 18092409) is [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N(CCC#N)Cc2ccco2)cc1F.
What is the InChIKey of [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is XUBQFVFKPCLPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-13-5-6-14(10-16(13)19)18(23)25-12-17(22)21(8-3-7-20)11-15-4-2-9-24-15/h2,4-6,9-10H,3,8,11-12H2,1H3.
What are the key properties of [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 344.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 18092409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).