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

C22H25NO3 — CID 91699601

IUPACpropan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCC(C)OC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H25NO3/c1-18(2)26-22(25)14-13-21(24)23(17-20-11-7-4-8-12-20)16-15-19-9-5-3-6-10-19/h3-14,18H,15-17H2,1-2H3/b14-13+
InChIKeyXXPGSJYLWLFSBH-BUHFOSPRSA-N
MW351.45 g/mol
LogP3.77
Rot. Bonds8

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

propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (PubChem CID 91699601) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
PubChem CID91699601
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namepropan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCC(C)OC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H25NO3/c1-18(2)26-22(25)14-13-21(24)23(17-20-11-7-4-8-12-20)16-15-19-9-5-3-6-10-19/h3-14,18H,15-17H2,1-2H3/b14-13+
InChIKeyXXPGSJYLWLFSBH-BUHFOSPRSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.77
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 propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The IUPAC name of propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (CID 91699601) is propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is CC(C)OC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The InChIKey is XXPGSJYLWLFSBH-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H25NO3/c1-18(2)26-22(25)14-13-21(24)23(17-20-11-7-4-8-12-20)16-15-19-9-5-3-6-10-19/h3-14,18H,15-17H2,1-2H3/b14-13+.
What are the key properties of propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate has a molecular weight of 351.45 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 91699601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).