[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C22H18N4O4 — CID 24531029

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C22H18N4O4/c23-10-4-12-26(13-5-11-24)20(27)15-29-22(28)17-8-9-19-18(14-17)21(30-25-19)16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,12-13,15H2
InChIKeyGPVZEVSJJAFLCZ-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.31
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 24531029) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID24531029
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C22H18N4O4/c23-10-4-12-26(13-5-11-24)20(27)15-29-22(28)17-8-9-19-18(14-17)21(30-25-19)16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,12-13,15H2
InChIKeyGPVZEVSJJAFLCZ-UHFFFAOYSA-N
XLogP3.31
TPSA120.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503374
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536736
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536923
[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503210
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536837
[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503366
[2-(cyclopentylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503143
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18288950
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 86776500
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55306268
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 8022169
(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 9191795

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 24531029) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is N#CCCN(CCC#N)C(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is GPVZEVSJJAFLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c23-10-4-12-26(13-5-11-24)20(27)15-29-22(28)17-8-9-19-18(14-17)21(30-25-19)16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,12-13,15H2.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 24531029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).