3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide

C12H18N4O2 — CID 165022652

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCNC(=O)CC)N=N1
InChIInChI=1S/C12H18N4O2/c1-3-5-7-12(15-16-12)8-6-11(18)14-9-13-10(17)4-2/h1H,4-9H2,2H3,(H,13,17)(H,14,18)
InChIKeyZBLWZIKGKGAPAB-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.94
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide (PubChem CID 165022652) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
PubChem CID165022652
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCNC(=O)CC)N=N1
InChIInChI=1S/C12H18N4O2/c1-3-5-7-12(15-16-12)8-6-11(18)14-9-13-10(17)4-2/h1H,4-9H2,2H3,(H,13,17)(H,14,18)
InChIKeyZBLWZIKGKGAPAB-UHFFFAOYSA-N
XLogP0.94
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
CID 154786265
2-(3-but-3-ynyldiazirin-3-yl)-N-propan-2-ylacetamide
CID 139036221
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 167901543
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-2-propan-2-yl-1,3-oxazol-5-yl)methyl]propanamide
CID 167846037
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide
CID 146152886
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 167807779
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
CID 167900824
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]propanamide
CID 154783461

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide (CID 165022652) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide is C#CCCC1(CCC(=O)NCNC(=O)CC)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide?
The InChIKey is ZBLWZIKGKGAPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-3-5-7-12(15-16-12)8-6-11(18)14-9-13-10(17)4-2/h1H,4-9H2,2H3,(H,13,17)(H,14,18).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide has a molecular weight of 250.30 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide is sourced from PubChem (CID 165022652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).