3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid

C15H18N2O3 — CID 106232553

IUPAC3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid
SMILESC#CC(CCC)NC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-3-6-13(4-2)17-15(20)16-10-11-7-5-8-12(9-11)14(18)19/h2,5,7-9,13H,3,6,10H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyUILIYSJSSIBSRG-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.99
Rot. Bonds6

About 3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid

3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid (PubChem CID 106232553) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid
PubChem CID106232553
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid
SMILESC#CC(CCC)NC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-3-6-13(4-2)17-15(20)16-10-11-7-5-8-12(9-11)14(18)19/h2,5,7-9,13H,3,6,10H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyUILIYSJSSIBSRG-UHFFFAOYSA-N
XLogP1.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
CID 63794928
3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 61199837
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490
4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid
CID 62844610
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 30121245
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672

Frequently Asked Questions

What is the IUPAC name of 3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid (CID 106232553) is 3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid is C#CC(CCC)NC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid?
The InChIKey is UILIYSJSSIBSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-6-13(4-2)17-15(20)16-10-11-7-5-8-12(9-11)14(18)19/h2,5,7-9,13H,3,6,10H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid?
3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 106232553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).