2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide

C16H17N3O2 — CID 79231101

IUPAC2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide
SMILESCc1noc(C)c1CNC(=O)c1ccccc1C#CCN
InChIInChI=1S/C16H17N3O2/c1-11-15(12(2)21-19-11)10-18-16(20)14-8-4-3-6-13(14)7-5-9-17/h3-4,6,8H,9-10,17H2,1-2H3,(H,18,20)
InChIKeyPQTBOFMNOPPABA-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.53
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide

2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide (PubChem CID 79231101) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide
PubChem CID79231101
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide
SMILESCc1noc(C)c1CNC(=O)c1ccccc1C#CCN
InChIInChI=1S/C16H17N3O2/c1-11-15(12(2)21-19-11)10-18-16(20)14-8-4-3-6-13(14)7-5-9-17/h3-4,6,8H,9-10,17H2,1-2H3,(H,18,20)
InChIKeyPQTBOFMNOPPABA-UHFFFAOYSA-N
XLogP1.53
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide (CID 79231101) is 2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide is Cc1noc(C)c1CNC(=O)c1ccccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide?
The InChIKey is PQTBOFMNOPPABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-15(12(2)21-19-11)10-18-16(20)14-8-4-3-6-13(14)7-5-9-17/h3-4,6,8H,9-10,17H2,1-2H3,(H,18,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide?
2-(3-aminoprop-1-ynyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide has a molecular weight of 283.33 g/mol, XLogP of 1.53, 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)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzamide is sourced from PubChem (CID 79231101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).