2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid

C14H16N2O3 — CID 114161590

IUPAC2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid
SMILESC#CC(CC)NC(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-4-10(5-2)15-14(19)16(3)12-9-7-6-8-11(12)13(17)18/h1,6-10H,5H2,2-3H3,(H,15,19)(H,17,18)
InChIKeyPWQLJXNECLPXAN-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.94
Rot. Bonds4

About 2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid

2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid (PubChem CID 114161590) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid
PubChem CID114161590
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid
SMILESC#CC(CC)NC(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-4-10(5-2)15-14(19)16(3)12-9-7-6-8-11(12)13(17)18/h1,6-10H,5H2,2-3H3,(H,15,19)(H,17,18)
InChIKeyPWQLJXNECLPXAN-UHFFFAOYSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61201956
2-[methyl-[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79201991
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
2-[2-[ethyl(methyl)amino]ethylcarbamoyl-methylamino]benzoic acid
CID 62636872
2-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579350
2-bromo-N-pent-1-yn-3-ylbenzamide
CID 103579076
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[(2,2-difluoroacetyl)-methylamino]benzoic acid
CID 103513102
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232069
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543
2-[[2-[acetyl(methyl)amino]benzoyl]amino]butanoic acid
CID 43469297
2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
CID 55102859

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid?
The IUPAC name of 2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid (CID 114161590) is 2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid is C#CC(CC)NC(=O)N(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid?
The InChIKey is PWQLJXNECLPXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-10(5-2)15-14(19)16(3)12-9-7-6-8-11(12)13(17)18/h1,6-10H,5H2,2-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid?
2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pent-1-yn-3-ylcarbamoyl)amino]benzoic acid is sourced from PubChem (CID 114161590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).