[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate

C19H20N4O4 — CID 51109403

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C19H20N4O4/c1-15(24)22-17(13-16-7-3-2-4-8-16)19(26)27-14-18(25)23(11-5-9-20)12-6-10-21/h2-4,7-8,13H,5-6,11-12,14H2,1H3,(H,22,24)/b17-13+
InChIKeyMUFGHBJWCLOGNV-GHRIWEEISA-N
MW368.39 g/mol
LogP1.36
Rot. Bonds9

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 51109403) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
PubChem CID51109403
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C19H20N4O4/c1-15(24)22-17(13-16-7-3-2-4-8-16)19(26)27-14-18(25)23(11-5-9-20)12-6-10-21/h2-4,7-8,13H,5-6,11-12,14H2,1H3,(H,22,24)/b17-13+
InChIKeyMUFGHBJWCLOGNV-GHRIWEEISA-N
XLogP1.36
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
CID 7229331
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 55307454
[(E)-3-phenylprop-2-enyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 98572547
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 6519946
propyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 12635852
[2-(benzylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284841
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 30398230
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7983555
[2-(4-methoxyanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284834
[2-oxo-2-(2-phenoxyethylamino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 8522752
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7553457
[2-oxo-2-(4-propylphenyl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229310

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (CID 51109403) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N(CCC#N)CCC#N.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is MUFGHBJWCLOGNV-GHRIWEEISA-N. The full InChI is InChI=1S/C19H20N4O4/c1-15(24)22-17(13-16-7-3-2-4-8-16)19(26)27-14-18(25)23(11-5-9-20)12-6-10-21/h2-4,7-8,13H,5-6,11-12,14H2,1H3,(H,22,24)/b17-13+.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 368.39 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 51109403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).