N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide

C16H17N3O2 — CID 66334390

IUPACN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide
SMILESCc1cnoc1C(=O)N(C)Cc1ccccc1C#CCN
InChIInChI=1S/C16H17N3O2/c1-12-10-18-21-15(12)16(20)19(2)11-14-7-4-3-6-13(14)8-5-9-17/h3-4,6-7,10H,9,11,17H2,1-2H3
InChIKeyJLYGCOBXNAKFRI-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.57
Rot. Bonds3

About N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide (PubChem CID 66334390) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide
PubChem CID66334390
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide
SMILESCc1cnoc1C(=O)N(C)Cc1ccccc1C#CCN
InChIInChI=1S/C16H17N3O2/c1-12-10-18-21-15(12)16(20)19(2)11-14-7-4-3-6-13(14)8-5-9-17/h3-4,6-7,10H,9,11,17H2,1-2H3
InChIKeyJLYGCOBXNAKFRI-UHFFFAOYSA-N
XLogP1.57
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
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 N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide (CID 66334390) is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide is Cc1cnoc1C(=O)N(C)Cc1ccccc1C#CCN.
What is the InChIKey of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide?
The InChIKey is JLYGCOBXNAKFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-10-18-21-15(12)16(20)19(2)11-14-7-4-3-6-13(14)8-5-9-17/h3-4,6-7,10H,9,11,17H2,1-2H3.
What are the key properties of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide?
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 66334390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).