ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate

C26H29NO4 — CID 134971308

IUPACethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(Cc1ccccc1)C(C)(C#Cc1ccc(C(C)=O)cc1)CC
InChIInChI=1S/C26H29NO4/c1-5-26(4,17-16-21-12-14-23(15-13-21)20(3)28)27(19-22-10-8-7-9-11-22)24(29)18-25(30)31-6-2/h7-15H,5-6,18-19H2,1-4H3
InChIKeyVYLLECKWPDUOGU-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.39
Rot. Bonds8

About ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate

ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate (PubChem CID 134971308) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate
PubChem CID134971308
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Nameethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(Cc1ccccc1)C(C)(C#Cc1ccc(C(C)=O)cc1)CC
InChIInChI=1S/C26H29NO4/c1-5-26(4,17-16-21-12-14-23(15-13-21)20(3)28)27(19-22-10-8-7-9-11-22)24(29)18-25(30)31-6-2/h7-15H,5-6,18-19H2,1-4H3
InChIKeyVYLLECKWPDUOGU-UHFFFAOYSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzoyl-N,N-diethylbenzamide
CID 755990
Ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 25162718
Methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate
CID 102251120
Ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate
CID 102251131
Ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
CID 134971309
4-(N-acetyl-N-methylaminomethyl)benzophenone
CID 15334721
Ethyl 3-[(2-ethylbenzoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoate
CID 162371505
Methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylpent-1-ynyl]benzoate
CID 102251122
Ethyl 5-benzoyl-1-methyl-2-oxo-6-phenyl-amino-1,2-dihydropyridine-3-carboxylate
CID 129749906
diethyl (e)-2-[(N-benzoyl-N-cyclohexylamino)carbonyl]-2-butenedioate
CID 129843132
N-[(1R)-1-(4-benzoylphenyl)ethyl]-N-ethylacetamide
CID 135033828
Ethyl 2-[[benzyl(methyl)amino]methyl]-3-oxo-3-phenylpropanoate
CID 139256034

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate (CID 134971308) is ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate is CCOC(=O)CC(=O)N(Cc1ccccc1)C(C)(C#Cc1ccc(C(C)=O)cc1)CC.
What is the InChIKey of ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate?
The InChIKey is VYLLECKWPDUOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-5-26(4,17-16-21-12-14-23(15-13-21)20(3)28)27(19-22-10-8-7-9-11-22)24(29)18-25(30)31-6-2/h7-15H,5-6,18-19H2,1-4H3.
What are the key properties of ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate?
ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate has a molecular weight of 419.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate is sourced from PubChem (CID 134971308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).