1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile

C17H22N2 — CID 116988230

IUPAC1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile
SMILESCN1CCCC(c2ccc(C3(C#N)CCC3)cc2)C1
InChIInChI=1S/C17H22N2/c1-19-11-2-4-15(12-19)14-5-7-16(8-6-14)17(13-18)9-3-10-17/h5-8,15H,2-4,9-12H2,1H3
InChIKeyGIRLSFWBPVXZOW-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.44
Rot. Bonds2

About 1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile

1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile (PubChem CID 116988230) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile
PubChem CID116988230
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile
SMILESCN1CCCC(c2ccc(C3(C#N)CCC3)cc2)C1
InChIInChI=1S/C17H22N2/c1-19-11-2-4-15(12-19)14-5-7-16(8-6-14)17(13-18)9-3-10-17/h5-8,15H,2-4,9-12H2,1H3
InChIKeyGIRLSFWBPVXZOW-UHFFFAOYSA-N
XLogP3.44
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile (CID 116988230) is 1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile is CN1CCCC(c2ccc(C3(C#N)CCC3)cc2)C1.
What is the InChIKey of 1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile?
The InChIKey is GIRLSFWBPVXZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-19-11-2-4-15(12-19)14-5-7-16(8-6-14)17(13-18)9-3-10-17/h5-8,15H,2-4,9-12H2,1H3.
What are the key properties of 1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile?
1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile has a molecular weight of 254.38 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpiperidin-3-yl)phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116988230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).