4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile

C18H25N3 — CID 169148718

IUPAC4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile
SMILESCC1CCCN(C2CCN(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C18H25N3/c1-15-3-2-10-21(14-15)18-8-11-20(12-9-18)17-6-4-16(13-19)5-7-17/h4-7,15,18H,2-3,8-12,14H2,1H3
InChIKeyXRJCQXUJHWYNPG-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.26
Rot. Bonds2

About 4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile

4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile (PubChem CID 169148718) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile
PubChem CID169148718
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile
SMILESCC1CCCN(C2CCN(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C18H25N3/c1-15-3-2-10-21(14-15)18-8-11-20(12-9-18)17-6-4-16(13-19)5-7-17/h4-7,15,18H,2-3,8-12,14H2,1H3
InChIKeyXRJCQXUJHWYNPG-UHFFFAOYSA-N
XLogP3.26
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile (CID 169148718) is 4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile is CC1CCCN(C2CCN(c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile?
The InChIKey is XRJCQXUJHWYNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-15-3-2-10-21(14-15)18-8-11-20(12-9-18)17-6-4-16(13-19)5-7-17/h4-7,15,18H,2-3,8-12,14H2,1H3.
What are the key properties of 4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile?
4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile has a molecular weight of 283.42 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 169148718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).