pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate

C24H29NO3 — CID 91699604

IUPACpentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCCCC(C)OC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29NO3/c1-3-10-20(2)28-24(27)16-15-23(26)25(19-22-13-8-5-9-14-22)18-17-21-11-6-4-7-12-21/h4-9,11-16,20H,3,10,17-19H2,1-2H3/b16-15+
InChIKeyXFKHNKCVSDNYAB-FOCLMDBBSA-N
MW379.50 g/mol
LogP4.55
Rot. Bonds10

About pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate

pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (PubChem CID 91699604) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namepentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
PubChem CID91699604
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Namepentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCCCC(C)OC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29NO3/c1-3-10-20(2)28-24(27)16-15-23(26)25(19-22-13-8-5-9-14-22)18-17-21-11-6-4-7-12-21/h4-9,11-16,20H,3,10,17-19H2,1-2H3/b16-15+
InChIKeyXFKHNKCVSDNYAB-FOCLMDBBSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The IUPAC name of pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (CID 91699604) is pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is CCCC(C)OC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The InChIKey is XFKHNKCVSDNYAB-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H29NO3/c1-3-10-20(2)28-24(27)16-15-23(26)25(19-22-13-8-5-9-14-22)18-17-21-11-6-4-7-12-21/h4-9,11-16,20H,3,10,17-19H2,1-2H3/b16-15+.
What are the key properties of pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate has a molecular weight of 379.50 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 91699604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).