methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate

C17H20N4O3 — CID 122157295

IUPACmethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NCC(=O)N(CCC#N)CCC#N)c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-24-17(23)16(14-7-3-2-4-8-14)20-13-15(22)21(11-5-9-18)12-6-10-19/h2-4,7-8,16,20H,5-6,11-13H2,1H3
InChIKeyCFNDAKUVKBKHLW-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.15
Rot. Bonds9

About methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate

methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate (PubChem CID 122157295) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate
PubChem CID122157295
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NCC(=O)N(CCC#N)CCC#N)c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-24-17(23)16(14-7-3-2-4-8-14)20-13-15(22)21(11-5-9-18)12-6-10-19/h2-4,7-8,16,20H,5-6,11-13H2,1H3
InChIKeyCFNDAKUVKBKHLW-UHFFFAOYSA-N
XLogP1.15
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate
CID 65248418
methyl 2-phenyl-2-(prop-2-enylamino)acetate
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CID 51095132
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl 2-[2-(tert-butylamino)ethylamino]-2-phenylacetate
CID 107445566
methyl 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-phenylacetate
CID 55024475
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
CID 62110684
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
N,N-bis(2-cyanoethyl)-2-(3-methylanilino)acetamide
CID 78821946
(2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid
CID 122069472
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate (CID 122157295) is methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate is COC(=O)C(NCC(=O)N(CCC#N)CCC#N)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate?
The InChIKey is CFNDAKUVKBKHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-24-17(23)16(14-7-3-2-4-8-14)20-13-15(22)21(11-5-9-18)12-6-10-19/h2-4,7-8,16,20H,5-6,11-13H2,1H3.
What are the key properties of methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate?
methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate has a molecular weight of 328.37 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate is sourced from PubChem (CID 122157295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).