methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate

C28H33NO5 — CID 134855539

IUPACmethyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate
SMILESCCCCCC(C#Cc1cccc(C(=O)OC)c1)N(Cc1ccccc1)C(=O)CC(=O)OCC
InChIInChI=1S/C28H33NO5/c1-4-6-8-16-25(18-17-22-14-11-15-24(19-22)28(32)33-3)29(21-23-12-9-7-10-13-23)26(30)20-27(31)34-5-2/h7,9-15,19,25H,4-6,8,16,20-21H2,1-3H3
InChIKeyDNSNMYHVCUYOSS-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.76
Rot. Bonds11

About methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate

methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate (PubChem CID 134855539) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate
PubChem CID134855539
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Namemethyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate
SMILESCCCCCC(C#Cc1cccc(C(=O)OC)c1)N(Cc1ccccc1)C(=O)CC(=O)OCC
InChIInChI=1S/C28H33NO5/c1-4-6-8-16-25(18-17-22-14-11-15-24(19-22)28(32)33-3)29(21-23-12-9-7-10-13-23)26(30)20-27(31)34-5-2/h7,9-15,19,25H,4-6,8,16,20-21H2,1-3H3
InChIKeyDNSNMYHVCUYOSS-UHFFFAOYSA-N
XLogP4.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]benzoate
CID 66634806
N-(3-(Benzoyloxy)-1-methylbutyl)-N-methylbenzamide
CID 90020922
Methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
[Benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate
CID 56666835
Ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate
CID 162664461
Methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate
CID 177377848
Methyl 3-(2-(methyl(phenylmethyl)amino)ethyl)benzoate
CID 39989
[3-[Benzoyl(benzyl)amino]-2-fluoropropyl] benzoate
CID 134865490
ethyl 4-((3-acetoxy-N-ethyl-2-phenylpropanamido)methyl)-2-(trifluoromethyl)benzoate
CID 171990093
Methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate
CID 102251120
Ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
CID 102251123
Benzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate
CID 69400297

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate?
The IUPAC name of methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate (CID 134855539) is methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate.
What is the SMILES notation for methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate?
The canonical SMILES for methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate is CCCCCC(C#Cc1cccc(C(=O)OC)c1)N(Cc1ccccc1)C(=O)CC(=O)OCC.
What is the InChIKey of methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate?
The InChIKey is DNSNMYHVCUYOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-4-6-8-16-25(18-17-22-14-11-15-24(19-22)28(32)33-3)29(21-23-12-9-7-10-13-23)26(30)20-27(31)34-5-2/h7,9-15,19,25H,4-6,8,16,20-21H2,1-3H3.
What are the key properties of methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate?
methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate has a molecular weight of 463.57 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]oct-1-ynyl]benzoate is sourced from PubChem (CID 134855539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).