3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid

C20H22N4O3 — CID 134883702

IUPAC3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid
SMILES[N-]=[N+]=NCCCCCC(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H22N4O3/c21-24-23-11-3-1-2-10-19(25)22-14-15-6-4-7-16(12-15)17-8-5-9-18(13-17)20(26)27/h4-9,12-13H,1-3,10-11,14H2,(H,22,25)(H,26,27)
InChIKeyJISFIXLKKUBMND-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.54
Rot. Bonds10

About 3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid

3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid (PubChem CID 134883702) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid
PubChem CID134883702
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid
SMILES[N-]=[N+]=NCCCCCC(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H22N4O3/c21-24-23-11-3-1-2-10-19(25)22-14-15-6-4-7-16(12-15)17-8-5-9-18(13-17)20(26)27/h4-9,12-13H,1-3,10-11,14H2,(H,22,25)(H,26,27)
InChIKeyJISFIXLKKUBMND-UHFFFAOYSA-N
XLogP4.54
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

12-azido-N-benzyldodecanamide
CID 19611794
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
N-(4-azidobutyl)-4-phenylbutanamide
CID 114182194
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid
CID 108745441
2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid
CID 118655290
3-[(but-3-enoylamino)methyl]benzoic acid
CID 62683980
N-(3-azidopropyl)-3-phenylpropanamide
CID 61344003
3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
CID 106238853
3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid
CID 166317989

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid (CID 134883702) is 3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid is [N-]=[N+]=NCCCCCC(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid?
The InChIKey is JISFIXLKKUBMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c21-24-23-11-3-1-2-10-19(25)22-14-15-6-4-7-16(12-15)17-8-5-9-18(13-17)20(26)27/h4-9,12-13H,1-3,10-11,14H2,(H,22,25)(H,26,27).
What are the key properties of 3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid?
3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 134883702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).