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

C26H33NO3 — CID 91699953

IUPACheptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCCCCCCCOC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H33NO3/c1-2-3-4-5-12-21-30-26(29)18-17-25(28)27(22-24-15-10-7-11-16-24)20-19-23-13-8-6-9-14-23/h6-11,13-18H,2-5,12,19-22H2,1H3/b18-17+
InChIKeyOWDLDOZLBXUXRN-ISLYRVAYSA-N
MW407.55 g/mol
LogP5.33
Rot. Bonds13

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

heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (PubChem CID 91699953) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameheptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
PubChem CID91699953
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Nameheptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCCCCCCCOC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H33NO3/c1-2-3-4-5-12-21-30-26(29)18-17-25(28)27(22-24-15-10-7-11-16-24)20-19-23-13-8-6-9-14-23/h6-11,13-18H,2-5,12,19-22H2,1H3/b18-17+
InChIKeyOWDLDOZLBXUXRN-ISLYRVAYSA-N
XLogP5.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
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Ethyl 2-(1-benzylpiperidin-4-ylidene)acetate
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[(E)-1-[(1S,3Z)-3-[2-(dimethylamino)-2-oxoethylidene]cyclohexyl]-7-phenylhept-1-en-3-yl] acetate
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Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
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benzyl N-benzyl-N-propylcarbamate
CID 15164396

Frequently Asked Questions

What is the IUPAC name of heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The IUPAC name of heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (CID 91699953) is heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is CCCCCCCOC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The InChIKey is OWDLDOZLBXUXRN-ISLYRVAYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-2-3-4-5-12-21-30-26(29)18-17-25(28)27(22-24-15-10-7-11-16-24)20-19-23-13-8-6-9-14-23/h6-11,13-18H,2-5,12,19-22H2,1H3/b18-17+.
What are the key properties of heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate has a molecular weight of 407.55 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 91699953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).