[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate

C20H18FN3O4 — CID 2602137

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESN#CCCN(C(=O)COC(=O)CNC(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C20H18FN3O4/c21-17-10-5-4-9-16(17)20(27)23-13-19(26)28-14-18(25)24(12-6-11-22)15-7-2-1-3-8-15/h1-5,7-10H,6,12-14H2,(H,23,27)
InChIKeyTXZVOYMPBPTSDE-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.05
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate (PubChem CID 2602137) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
PubChem CID2602137
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESN#CCCN(C(=O)COC(=O)CNC(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C20H18FN3O4/c21-17-10-5-4-9-16(17)20(27)23-13-19(26)28-14-18(25)24(12-6-11-22)15-7-2-1-3-8-15/h1-5,7-10H,6,12-14H2,(H,23,27)
InChIKeyTXZVOYMPBPTSDE-UHFFFAOYSA-N
XLogP2.05
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650213
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883552
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 35975308
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878567
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 24526856
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
phenacyl 2-[(2-fluorobenzoyl)amino]acetate
CID 2357812
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 2338179
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510878
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881034

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate (CID 2602137) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate is N#CCCN(C(=O)COC(=O)CNC(=O)c1ccccc1F)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
The InChIKey is TXZVOYMPBPTSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c21-17-10-5-4-9-16(17)20(27)23-13-19(26)28-14-18(25)24(12-6-11-22)15-7-2-1-3-8-15/h1-5,7-10H,6,12-14H2,(H,23,27).
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate has a molecular weight of 383.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 2602137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).