3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile

C15H26N2O — CID 70316197

IUPAC3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile
SMILESCCCCOCC1CC(C#N)(N2CCCCC2)C1
InChIInChI=1S/C15H26N2O/c1-2-3-9-18-12-14-10-15(11-14,13-16)17-7-5-4-6-8-17/h14H,2-12H2,1H3
InChIKeyZUSMSZKMHIZCBD-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.96
Rot. Bonds6

About 3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile

3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile (PubChem CID 70316197) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile
PubChem CID70316197
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile
SMILESCCCCOCC1CC(C#N)(N2CCCCC2)C1
InChIInChI=1S/C15H26N2O/c1-2-3-9-18-12-14-10-15(11-14,13-16)17-7-5-4-6-8-17/h14H,2-12H2,1H3
InChIKeyZUSMSZKMHIZCBD-UHFFFAOYSA-N
XLogP2.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile (CID 70316197) is 3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile is CCCCOCC1CC(C#N)(N2CCCCC2)C1.
What is the InChIKey of 3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile?
The InChIKey is ZUSMSZKMHIZCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-2-3-9-18-12-14-10-15(11-14,13-16)17-7-5-4-6-8-17/h14H,2-12H2,1H3.
What are the key properties of 3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile?
3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile has a molecular weight of 250.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)-1-piperidin-1-ylcyclobutane-1-carbonitrile is sourced from PubChem (CID 70316197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).