3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid

C15H20N2O4 — CID 103339776

IUPAC3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid
SMILESC=CCN(CCOC)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-3-7-17(8-9-21-2)15(20)16-11-12-5-4-6-13(10-12)14(18)19/h3-6,10H,1,7-9,11H2,2H3,(H,16,20)(H,18,19)
InChIKeySFZBVLUQXBLLEI-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.73
Rot. Bonds8

About 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid

3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 103339776) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID103339776
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid
SMILESC=CCN(CCOC)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-3-7-17(8-9-21-2)15(20)16-11-12-5-4-6-13(10-12)14(18)19/h3-6,10H,1,7-9,11H2,2H3,(H,16,20)(H,18,19)
InChIKeySFZBVLUQXBLLEI-UHFFFAOYSA-N
XLogP1.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid 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

3-(Acetamidomethyl)benzoic acid
CID 506074
Benzoic acid, 3-((ethylamino)carbonyl)-
CID 182767
3-(((tert-Butoxycarbonyl)amino)methyl)-4-fluorobenzoic acid
CID 105517870
3-(Dipropylcarbamoyl)benzoic acid
CID 182769
3-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid
CID 2755929
5-(Boc-amino)methyl-2-fluoro-benzoic acid
CID 11011024
3-(Morpholin-4-ylmethyl)benzoic acid hydrochloride
CID 24229486
3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid
CID 11507437
(S)-3-(2-Carboxy-2-(3-(1-methoxy-4-methyl-1-oxopentan-2-yl)ureido)ethyl)benzoic acid
CID 46227570
3-[(3-Aminooxypropylamino)methyl]benzoic acid;dihydrochloride
CID 49863483
3-[[(3-Carboxyphenyl)methylcarbamoylamino]methyl]benzoic acid
CID 71583647
Methyl 3-[(butanoylamino)methyl]benzoate
CID 71920650

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid (CID 103339776) is 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid is C=CCN(CCOC)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is SFZBVLUQXBLLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-7-17(8-9-21-2)15(20)16-11-12-5-4-6-13(10-12)14(18)19/h3-6,10H,1,7-9,11H2,2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid?
3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103339776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).