1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane

C16H30N2 — CID 116680132

IUPAC1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane
SMILESCC(CN1CCCC(C(C)(C)C)CC1)=C1CNC1
InChIInChI=1S/C16H30N2/c1-13(14-10-17-11-14)12-18-8-5-6-15(7-9-18)16(2,3)4/h15,17H,5-12H2,1-4H3
InChIKeyFDYQXKOWONMKOI-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.05
Rot. Bonds2

About 1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane

1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane (PubChem CID 116680132) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane.

Molecular Properties

Compound Name1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane
PubChem CID116680132
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane
SMILESCC(CN1CCCC(C(C)(C)C)CC1)=C1CNC1
InChIInChI=1S/C16H30N2/c1-13(14-10-17-11-14)12-18-8-5-6-15(7-9-18)16(2,3)4/h15,17H,5-12H2,1-4H3
InChIKeyFDYQXKOWONMKOI-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane?
The IUPAC name of 1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane (CID 116680132) is 1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane.
What is the SMILES notation for 1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane?
The canonical SMILES for 1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane is CC(CN1CCCC(C(C)(C)C)CC1)=C1CNC1.
What is the InChIKey of 1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane?
The InChIKey is FDYQXKOWONMKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-13(14-10-17-11-14)12-18-8-5-6-15(7-9-18)16(2,3)4/h15,17H,5-12H2,1-4H3.
What are the key properties of 1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane?
1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane has a molecular weight of 250.43 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane is sourced from PubChem (CID 116680132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).