3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide

C16H19N3O3 — CID 167922696

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2cccc(OC)c2OC)N=N1
InChIInChI=1S/C16H19N3O3/c1-4-5-10-16(18-19-16)11-9-14(20)17-12-7-6-8-13(21-2)15(12)22-3/h1,6-8H,5,9-11H2,2-3H3,(H,17,20)
InChIKeyYANDDCXGFYDRRD-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.00
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide (PubChem CID 167922696) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
PubChem CID167922696
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2cccc(OC)c2OC)N=N1
InChIInChI=1S/C16H19N3O3/c1-4-5-10-16(18-19-16)11-9-14(20)17-12-7-6-8-13(21-2)15(12)22-3/h1,6-8H,5,9-11H2,2-3H3,(H,17,20)
InChIKeyYANDDCXGFYDRRD-UHFFFAOYSA-N
XLogP3.00
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid
CID 167901371
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
CID 166409429
methyl 7-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-(methoxymethyl)indazole-3-carboxylate
CID 166423387
N-(2-methoxyphenyl)pent-4-ynamide
CID 82363143
N-(2,3-dimethoxyphenyl)-3-oxobutanamide
CID 53434807
methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate
CID 166423261
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 166417753
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 166417619
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide
CID 167985049
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
CID 167863790
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide
CID 166418289

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide (CID 167922696) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide is C#CCCC1(CCC(=O)Nc2cccc(OC)c2OC)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide?
The InChIKey is YANDDCXGFYDRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-5-10-16(18-19-16)11-9-14(20)17-12-7-6-8-13(21-2)15(12)22-3/h1,6-8H,5,9-11H2,2-3H3,(H,17,20).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide has a molecular weight of 301.35 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide is sourced from PubChem (CID 167922696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).