3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide

C18H22N4O2 — CID 166418099

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cc(OC3CCC3)ccn2)N=N1
InChIInChI=1S/C18H22N4O2/c1-2-3-9-18(21-22-18)10-7-17(23)20-13-14-12-16(8-11-19-14)24-15-5-4-6-15/h1,8,11-12,15H,3-7,9-10,13H2,(H,20,23)
InChIKeyXZEMQTOZXPODJE-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.98
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide (PubChem CID 166418099) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide
PubChem CID166418099
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cc(OC3CCC3)ccn2)N=N1
InChIInChI=1S/C18H22N4O2/c1-2-3-9-18(21-22-18)10-7-17(23)20-13-14-12-16(8-11-19-14)24-15-5-4-6-15/h1,8,11-12,15H,3-7,9-10,13H2,(H,20,23)
InChIKeyXZEMQTOZXPODJE-UHFFFAOYSA-N
XLogP2.98
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide (CID 166418099) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide is C#CCCC1(CCC(=O)NCc2cc(OC3CCC3)ccn2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide?
The InChIKey is XZEMQTOZXPODJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-3-9-18(21-22-18)10-7-17(23)20-13-14-12-16(8-11-19-14)24-15-5-4-6-15/h1,8,11-12,15H,3-7,9-10,13H2,(H,20,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide has a molecular weight of 326.40 g/mol, XLogP of 2.98, 9 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-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide is sourced from PubChem (CID 166418099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).