[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C22H23N3O4 — CID 2099680

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C22H23N3O4/c1-16(2)25(14-17-6-4-3-5-7-17)21(27)15-29-22(28)18-8-10-19(11-9-18)24-20(26)12-13-23/h3-11,16H,12,14-15H2,1-2H3,(H,24,26)
InChIKeyVRWNEUVOMNUOPQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.13
Rot. Bonds8

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2099680) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2099680
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C22H23N3O4/c1-16(2)25(14-17-6-4-3-5-7-17)21(27)15-29-22(28)18-8-10-19(11-9-18)24-20(26)12-13-23/h3-11,16H,12,14-15H2,1-2H3,(H,24,26)
InChIKeyVRWNEUVOMNUOPQ-UHFFFAOYSA-N
XLogP3.13
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548655
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8902545
N-benzyl-2-cyano-N-propan-2-ylacetamide
CID 24702925
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538908
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
(2-benzamido-2-oxoethyl) 4-[(2-cyanoacetyl)amino]benzoate
CID 7808266
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511443
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663056
N'-benzyl-N'-propan-2-yl-N-(4-propan-2-ylphenyl)propanediamide
CID 108951690

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2099680) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is VRWNEUVOMNUOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-16(2)25(14-17-6-4-3-5-7-17)21(27)15-29-22(28)18-8-10-19(11-9-18)24-20(26)12-13-23/h3-11,16H,12,14-15H2,1-2H3,(H,24,26).
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2099680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).