4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid

C13H17ClN2O4 — CID 103230103

IUPAC4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
SMILESCCOCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-2-20-6-5-15-8-12(17)16-11-7-9(13(18)19)3-4-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyJSFBQOJJPJVNTB-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.60
Rot. Bonds8

About 4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid

4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid (PubChem CID 103230103) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
PubChem CID103230103
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
SMILESCCOCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-2-20-6-5-15-8-12(17)16-11-7-9(13(18)19)3-4-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyJSFBQOJJPJVNTB-UHFFFAOYSA-N
XLogP1.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
CID 103235957
4-chloro-3-[(2-propoxyacetyl)amino]benzoic acid
CID 114018149
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid
CID 106429885
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid
CID 106215260
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
CID 103251048
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 106178119
4-chloro-3-[[2-(2-methoxyethylamino)acetyl]amino]-N-methyl-N-propan-2-ylbenzamide
CID 119759883

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid (CID 103230103) is 4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid is CCOCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid?
The InChIKey is JSFBQOJJPJVNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-2-20-6-5-15-8-12(17)16-11-7-9(13(18)19)3-4-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 103230103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).