3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid

C14H17ClN2O4 — CID 103339672

IUPAC3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
SMILESC=CCN(CCOC)C(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C14H17ClN2O4/c1-3-4-17(5-6-21-2)14(20)16-12-8-10(13(18)19)7-11(15)9-12/h3,7-9H,1,4-6H2,2H3,(H,16,20)(H,18,19)
InChIKeyWBYSTOSCOCTAOR-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.70
Rot. Bonds7

About 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid

3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid (PubChem CID 103339672) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
PubChem CID103339672
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
SMILESC=CCN(CCOC)C(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C14H17ClN2O4/c1-3-4-17(5-6-21-2)14(20)16-12-8-10(13(18)19)7-11(15)9-12/h3,7-9H,1,4-6H2,2H3,(H,16,20)(H,18,19)
InChIKeyWBYSTOSCOCTAOR-UHFFFAOYSA-N
XLogP2.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
CID 103339889
3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 103339776
3-ethyl-1-(2-methoxyethyl)-1-prop-2-enylurea
CID 103338592
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 61193637
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 107576404
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 110929481
5-[2-methoxyethyl(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 103338494
N-(2-methoxyethyl)-3-oxo-N-prop-2-enylbutanamide
CID 103338945
3-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)-1-propylurea
CID 3738621
3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid
CID 81362778
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 115608745
4-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
CID 103339539

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid (CID 103339672) is 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid is C=CCN(CCOC)C(=O)Nc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid?
The InChIKey is WBYSTOSCOCTAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-3-4-17(5-6-21-2)14(20)16-12-8-10(13(18)19)7-11(15)9-12/h3,7-9H,1,4-6H2,2H3,(H,16,20)(H,18,19).
What are the key properties of 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid?
3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 103339672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).