3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid

C14H17NO4 — CID 167721005

IUPAC3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid
SMILESC=CCOC(=O)N(C)CCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-3-9-19-14(18)15(2)8-7-11-5-4-6-12(10-11)13(16)17/h3-6,10H,1,7-9H2,2H3,(H,16,17)
InChIKeyPYSWLDDJKDWGFI-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.18
Rot. Bonds6

About 3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid

3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid (PubChem CID 167721005) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid
PubChem CID167721005
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid
SMILESC=CCOC(=O)N(C)CCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-3-9-19-14(18)15(2)8-7-11-5-4-6-12(10-11)13(16)17/h3-6,10H,1,7-9H2,2H3,(H,16,17)
InChIKeyPYSWLDDJKDWGFI-UHFFFAOYSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
CID 167729941
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[2-[acetyl(dimethylamino)amino]ethyl]benzoic acid
CID 174465820
3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid
CID 122029140
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
1-methyl-1-(2-phenylethyl)-3-prop-2-enylurea
CID 71940977
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 167656889
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid (CID 167721005) is 3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid is C=CCOC(=O)N(C)CCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid?
The InChIKey is PYSWLDDJKDWGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-9-19-14(18)15(2)8-7-11-5-4-6-12(10-11)13(16)17/h3-6,10H,1,7-9H2,2H3,(H,16,17).
What are the key properties of 3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid?
3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(prop-2-enoxycarbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 167721005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).