diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate

C19H25NO5 — CID 102487395

IUPACdiethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate
SMILESC/C=C/CC(=O)N(Cc1ccccc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H25NO5/c1-4-7-13-16(21)20(14-15-11-9-8-10-12-15)17(18(22)24-5-2)19(23)25-6-3/h4,7-12,17H,5-6,13-14H2,1-3H3/b7-4+
InChIKeyIUZIXHXKMOTWRG-QPJJXVBHSA-N
MW347.41 g/mol
LogP2.48
Rot. Bonds9

About diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate

diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate (PubChem CID 102487395) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate
PubChem CID102487395
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namediethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate
SMILESC/C=C/CC(=O)N(Cc1ccccc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H25NO5/c1-4-7-13-16(21)20(14-15-11-9-8-10-12-15)17(18(22)24-5-2)19(23)25-6-3/h4,7-12,17H,5-6,13-14H2,1-3H3/b7-4+
InChIKeyIUZIXHXKMOTWRG-QPJJXVBHSA-N
XLogP2.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-butan-2-ylbutanamide
CID 60717440
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102
diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate
CID 122367945
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
ethyl (2S)-2-(2-phenylethylideneamino)propanoate
CID 57126105
N-benzyl-N-butan-2-ylpentanamide
CID 78842113
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986
diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate
CID 143165378
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
benzyl(butan-2-yl)carbamic acid
CID 18954164

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate?
The IUPAC name of diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate (CID 102487395) is diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate is C/C=C/CC(=O)N(Cc1ccccc1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate?
The InChIKey is IUZIXHXKMOTWRG-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-7-13-16(21)20(14-15-11-9-8-10-12-15)17(18(22)24-5-2)19(23)25-6-3/h4,7-12,17H,5-6,13-14H2,1-3H3/b7-4+.
What are the key properties of diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate?
diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate has a molecular weight of 347.41 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate is sourced from PubChem (CID 102487395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).