ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate

C15H17NO4 — CID 60816874

IUPACethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)11-16-15(19)13-8-6-12(7-9-13)5-3-4-10-17/h6-9,17H,2,4,10-11H2,1H3,(H,16,19)
InChIKeyCTIBOKXPWMTGSS-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.71
Rot. Bonds5

About ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate

ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate (PubChem CID 60816874) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
PubChem CID60816874
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)11-16-15(19)13-8-6-12(7-9-13)5-3-4-10-17/h6-9,17H,2,4,10-11H2,1H3,(H,16,19)
InChIKeyCTIBOKXPWMTGSS-UHFFFAOYSA-N
XLogP0.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54922298
N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815623
4-(4-hydroxybut-1-ynyl)-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295342
4-(4-hydroxybut-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63228058
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
CID 115999968
ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate
CID 60895921
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202
ethyl 2-[[4-(3-methylbutoxy)benzoyl]amino]acetate
CID 4948251
ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 5039478
ethyl 2-[(3-amino-4-methylbenzoyl)amino]acetate
CID 60810629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate (CID 60816874) is ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate is CCOC(=O)CNC(=O)c1ccc(C#CCCO)cc1.
What is the InChIKey of ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate?
The InChIKey is CTIBOKXPWMTGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-20-14(18)11-16-15(19)13-8-6-12(7-9-13)5-3-4-10-17/h6-9,17H,2,4,10-11H2,1H3,(H,16,19).
What are the key properties of ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate?
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate has a molecular weight of 275.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate is sourced from PubChem (CID 60816874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).