2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide

C10H15N3O — CID 139036221

IUPAC2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide
SMILESC#CCCC1(CC(=O)NC(C)C)N=N1
InChIInChI=1S/C10H15N3O/c1-4-5-6-10(12-13-10)7-9(14)11-8(2)3/h1,8H,5-7H2,2-3H3,(H,11,14)
InChIKeyHTRFUYKPMQDOCF-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.48
Rot. Bonds5

About 2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide

2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide (PubChem CID 139036221) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide
PubChem CID139036221
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide
SMILESC#CCCC1(CC(=O)NC(C)C)N=N1
InChIInChI=1S/C10H15N3O/c1-4-5-6-10(12-13-10)7-9(14)11-8(2)3/h1,8H,5-7H2,2-3H3,(H,11,14)
InChIKeyHTRFUYKPMQDOCF-UHFFFAOYSA-N
XLogP1.48
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 166419069
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(1-cyclobutylpiperidin-3-yl)ethyl]propanamide
CID 154775986
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methoxypyrrolidin-3-yl]-3-propan-2-ylurea
CID 146152971
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 166430459
trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
CID 166418026
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpiperidin-4-yl)oxyacetamide
CID 146152620
3-but-3-ynyl-3-(2-iodoethyl)diazirine
CID 118987359
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-2-propan-2-yl-1,3-oxazol-5-yl)methyl]propanamide
CID 167846037

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide (CID 139036221) is 2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide is C#CCCC1(CC(=O)NC(C)C)N=N1.
What is the InChIKey of 2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide?
The InChIKey is HTRFUYKPMQDOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-4-5-6-10(12-13-10)7-9(14)11-8(2)3/h1,8H,5-7H2,2-3H3,(H,11,14).
What are the key properties of 2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide?
2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide has a molecular weight of 193.25 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 139036221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).