N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

C19H21N3O3 — CID 167935506

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (PubChem CID 167935506) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
• PubChem CID: 167935506
• Molecular Formula: C19H21N3O3
• Molecular Weight: 339.40 g/mol
• Exact Mass: 339.16
• IUPAC Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
• SMILES: C#CCCC1(CCNC(=O)C2CC2c2ccc3c(c2)OCCO3)N=N1
• InChI: InChI=1S/C19H21N3O3/c1-2-3-6-19(21-22-19)7-8-20-18(23)15-12-14(15)13-4-5-16-17(11-13)25-10-9-24-16/h1,4-5,11,14-15H,3,6-10,12H2,(H,20,23)
• InChIKey: IRGCKDZMGVDXDH-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.40
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (CID 167935506) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is C#CCCC1(CCNC(=O)C2CC2c2ccc3c(c2)OCCO3)N=N1.

What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

The InChIKey is IRGCKDZMGVDXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-3-6-19(21-22-19)7-8-20-18(23)15-12-14(15)13-4-5-16-17(11-13)25-10-9-24-16/h1,4-5,11,14-15H,3,6-10,12H2,(H,20,23).

What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 167935506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).