4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid

C19H19NO3 — CID 6735055

IUPAC4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H19NO3/c21-18(11-12-19(22)23)20(15-17-9-5-2-6-10-17)14-13-16-7-3-1-4-8-16/h1-12H,13-15H2,(H,22,23)
InChIKeyAZUFGIIUWXRHCG-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.90
Rot. Bonds7

About 4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid

4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 6735055) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
PubChem CID6735055
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H19NO3/c21-18(11-12-19(22)23)20(15-17-9-5-2-6-10-17)14-13-16-7-3-1-4-8-16/h1-12H,13-15H2,(H,22,23)
InChIKeyAZUFGIIUWXRHCG-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
CID 91699460
4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 68879443
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
N,N-dibenzylbut-2-enamide
CID 71340814
(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
CID 27407094
[4-(2-hydroxyethyl)phenyl]methyl-(2-phenylethyl)carbamic acid
CID 143540214
benzyl-[2-(4-hydroxyphenyl)ethyl]carbamic acid
CID 142890889
(E)-4-[(4-fluorophenyl)methyl-propylamino]-4-oxobut-2-enoic acid
CID 39364476
N,N-bis(2-phenylethyl)prop-2-enamide
CID 57066259
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 60951962

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid (CID 6735055) is 4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is AZUFGIIUWXRHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-18(11-12-19(22)23)20(15-17-9-5-2-6-10-17)14-13-16-7-3-1-4-8-16/h1-12H,13-15H2,(H,22,23).
What are the key properties of 4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 309.37 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6735055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).