N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide

C13H17N3O — CID 171998477

IUPACN-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCC2(C)N=N2)c1
InChIInChI=1S/C13H17N3O/c1-9-6-10(2)8-11(7-9)14-12(17)4-5-13(3)15-16-13/h6-8H,4-5H2,1-3H3,(H,14,17)
InChIKeyYOOPOWFPTNJECV-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.20
Rot. Bonds4

About N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide

N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide (PubChem CID 171998477) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide
PubChem CID171998477
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCC2(C)N=N2)c1
InChIInChI=1S/C13H17N3O/c1-9-6-10(2)8-11(7-9)14-12(17)4-5-13(3)15-16-13/h6-8H,4-5H2,1-3H3,(H,14,17)
InChIKeyYOOPOWFPTNJECV-UHFFFAOYSA-N
XLogP3.20
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide (CID 171998477) is N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide is Cc1cc(C)cc(NC(=O)CCC2(C)N=N2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide?
The InChIKey is YOOPOWFPTNJECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-6-10(2)8-11(7-9)14-12(17)4-5-13(3)15-16-13/h6-8H,4-5H2,1-3H3,(H,14,17).
What are the key properties of N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide?
N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide has a molecular weight of 231.30 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-(3-methyldiazirin-3-yl)propanamide is sourced from PubChem (CID 171998477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).