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

C27H35NO3 — CID 91699960

IUPACoctyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H35NO3/c1-2-3-4-5-6-13-22-31-27(30)19-18-26(29)28(23-25-16-11-8-12-17-25)21-20-24-14-9-7-10-15-24/h7-12,14-19H,2-6,13,20-23H2,1H3/b19-18+
InChIKeyRYTBRGFNMCAEKM-VHEBQXMUSA-N
MW421.58 g/mol
LogP5.72
Rot. Bonds14

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

octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (PubChem CID 91699960) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameoctyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
PubChem CID91699960
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Nameoctyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H35NO3/c1-2-3-4-5-6-13-22-31-27(30)19-18-26(29)28(23-25-16-11-8-12-17-25)21-20-24-14-9-7-10-15-24/h7-12,14-19H,2-6,13,20-23H2,1H3/b19-18+
InChIKeyRYTBRGFNMCAEKM-VHEBQXMUSA-N
XLogP5.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.72
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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1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CID 10785471
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
CID 14182251
1-benzyl-4-(3-phenylpropoxymethyl)piperidine;(Z)-but-2-enedioic acid
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Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 787906
Benzyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium bromide
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(2E)-3-(Dibenzylcarbamoyl)prop-2-enoic acid
CID 713354
Ethyl 2-(1-benzylpiperidin-4-ylidene)acetate
CID 10377866
[(E)-1-[(1S,3Z)-3-[2-(dimethylamino)-2-oxoethylidene]cyclohexyl]-7-phenylhept-1-en-3-yl] acetate
CID 44366588
pentyl (E)-4-[methyl(naphthalen-1-ylmethyl)amino]but-2-enoate
CID 44457654
Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
CID 11834278
benzyl N-benzyl-N-propylcarbamate
CID 15164396

Frequently Asked Questions

What is the IUPAC name of octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The IUPAC name of octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate (CID 91699960) is octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is CCCCCCCCOC(=O)/C=C/C(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
The InChIKey is RYTBRGFNMCAEKM-VHEBQXMUSA-N. The full InChI is InChI=1S/C27H35NO3/c1-2-3-4-5-6-13-22-31-27(30)19-18-26(29)28(23-25-16-11-8-12-17-25)21-20-24-14-9-7-10-15-24/h7-12,14-19H,2-6,13,20-23H2,1H3/b19-18+.
What are the key properties of octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate?
octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate has a molecular weight of 421.58 g/mol, XLogP of 5.72, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 91699960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).