ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate

C21H25NO4 — CID 102251131

IUPACethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC1(C#Cc2ccc(C(C)=O)cc2)CCCCC1
InChIInChI=1S/C21H25NO4/c1-3-26-20(25)15-19(24)22-21(12-5-4-6-13-21)14-11-17-7-9-18(10-8-17)16(2)23/h7-10H,3-6,12-13,15H2,1-2H3,(H,22,24)
InChIKeyVLJGZMZGCVQOSN-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.01
Rot. Bonds5

About ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate

ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate (PubChem CID 102251131) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate
PubChem CID102251131
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC1(C#Cc2ccc(C(C)=O)cc2)CCCCC1
InChIInChI=1S/C21H25NO4/c1-3-26-20(25)15-19(24)22-21(12-5-4-6-13-21)14-11-17-7-9-18(10-8-17)16(2)23/h7-10H,3-6,12-13,15H2,1-2H3,(H,22,24)
InChIKeyVLJGZMZGCVQOSN-UHFFFAOYSA-N
XLogP3.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
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

Methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate
CID 71863504
Ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 102251125
Ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate
CID 134971308
2-Acetylamino-2-(2-biphenyl-4-yl-2-oxo-ethyl)-malonic acid diethyl ester
CID 69428762
Methyl 4-[2-[1-[(3-ethoxy-3-oxopropanoyl)amino]cyclohexyl]ethynyl]benzoate
CID 134971304
3-methoxy-N-(4-oxo-2,4-diphenylbutan-2-yl)propanamide
CID 21514642
Diethyl 2-acetamido-2-{2-[4-(1-oxo-5-phenylpentyl)phenyl]ethyl}malonate
CID 22178485
3-Acetamido-6-acetoxy-3-[2-(4-octanoylphenyl)ethyl]hexyl acetate
CID 22618681
[3-Acetamido-3-ethyl-5-(4-octanoylphenyl)pentyl] acetate
CID 22618751
[3-Acetamido-3-(2-acetyloxyethyl)-5-(4-octanoylphenyl)pentyl] acetate
CID 22618810
[3-Acetamido-3-methyl-5-(4-octanoylphenyl)pentyl] acetate
CID 22618828
[3-Acetamido-3-(acetyloxymethyl)-6-(4-undecanoylphenyl)hexyl] acetate
CID 22618835

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate (CID 102251131) is ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NC1(C#Cc2ccc(C(C)=O)cc2)CCCCC1.
What is the InChIKey of ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate?
The InChIKey is VLJGZMZGCVQOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-26-20(25)15-19(24)22-21(12-5-4-6-13-21)14-11-17-7-9-18(10-8-17)16(2)23/h7-10H,3-6,12-13,15H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate?
ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate has a molecular weight of 355.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[2-(4-acetylphenyl)ethynyl]cyclohexyl]amino]-3-oxopropanoate is sourced from PubChem (CID 102251131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).