2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide

C16H16N4O — CID 106897509

IUPAC2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide
SMILESCc1ccc(C#CCN)c(C(=O)NCc2cccnn2)c1
InChIInChI=1S/C16H16N4O/c1-12-6-7-13(4-2-8-17)15(10-12)16(21)18-11-14-5-3-9-19-20-14/h3,5-7,9-10H,8,11,17H2,1H3,(H,18,21)
InChIKeyMVAXYMHIBQXZNN-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.03
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide

2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide (PubChem CID 106897509) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide
PubChem CID106897509
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide
SMILESCc1ccc(C#CCN)c(C(=O)NCc2cccnn2)c1
InChIInChI=1S/C16H16N4O/c1-12-6-7-13(4-2-8-17)15(10-12)16(21)18-11-14-5-3-9-19-20-14/h3,5-7,9-10H,8,11,17H2,1H3,(H,18,21)
InChIKeyMVAXYMHIBQXZNN-UHFFFAOYSA-N
XLogP1.03
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-5-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 81111983
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide
CID 106897516
2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 81112516
5-(3-aminoprop-1-ynyl)-N-(pyridazin-3-ylmethyl)thiophene-3-carboxamide
CID 106897508
N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
CID 81111585
2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
CID 81112100
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(pyridazin-3-ylmethyl)benzamide
CID 106897465
2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide
CID 81112972
2-amino-5-hydroxy-N-(pyridazin-3-ylmethyl)benzamide
CID 102739503
2-amino-3-methyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106894585

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide (CID 106897509) is 2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide is Cc1ccc(C#CCN)c(C(=O)NCc2cccnn2)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide?
The InChIKey is MVAXYMHIBQXZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12-6-7-13(4-2-8-17)15(10-12)16(21)18-11-14-5-3-9-19-20-14/h3,5-7,9-10H,8,11,17H2,1H3,(H,18,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide?
2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide has a molecular weight of 280.33 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide is sourced from PubChem (CID 106897509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).