4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid

C15H17ClN2O3 — CID 106215260

IUPAC4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCCCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H17ClN2O3/c1-2-3-4-5-8-17-10-14(19)18-13-9-11(15(20)21)6-7-12(13)16/h1,6-7,9,17H,3-5,8,10H2,(H,18,19)(H,20,21)
InChIKeyNGVDULYSLRGVEH-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.37
Rot. Bonds8

About 4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid

4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid (PubChem CID 106215260) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid
PubChem CID106215260
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCCCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H17ClN2O3/c1-2-3-4-5-8-17-10-14(19)18-13-9-11(15(20)21)6-7-12(13)16/h1,6-7,9,17H,3-5,8,10H2,(H,18,19)(H,20,21)
InChIKeyNGVDULYSLRGVEH-UHFFFAOYSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
N-(5-chloro-2-methylphenyl)-2-(hex-5-ynylamino)acetamide
CID 106211851
3-(hept-6-ynoylamino)-4-methylbenzoic acid
CID 114028456
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271626
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
2-(hex-5-ynylamino)-N-(2-methylphenyl)acetamide
CID 106211416
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
CID 106208979

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid (CID 106215260) is 4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid is C#CCCCCNCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid?
The InChIKey is NGVDULYSLRGVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-2-3-4-5-8-17-10-14(19)18-13-9-11(15(20)21)6-7-12(13)16/h1,6-7,9,17H,3-5,8,10H2,(H,18,19)(H,20,21).
What are the key properties of 4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid has a molecular weight of 308.76 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 106215260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).