4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile

C18H27N3 — CID 116692549

IUPAC4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile
SMILESCNC(C#N)(CCN1CCCC(C)C1C)c1ccccc1
InChIInChI=1S/C18H27N3/c1-15-8-7-12-21(16(15)2)13-11-18(14-19,20-3)17-9-5-4-6-10-17/h4-6,9-10,15-16,20H,7-8,11-13H2,1-3H3
InChIKeyCWQKAWBYMMHZLB-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.14
Rot. Bonds5

About 4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile

4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile (PubChem CID 116692549) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile
PubChem CID116692549
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile
SMILESCNC(C#N)(CCN1CCCC(C)C1C)c1ccccc1
InChIInChI=1S/C18H27N3/c1-15-8-7-12-21(16(15)2)13-11-18(14-19,20-3)17-9-5-4-6-10-17/h4-6,9-10,15-16,20H,7-8,11-13H2,1-3H3
InChIKeyCWQKAWBYMMHZLB-UHFFFAOYSA-N
XLogP3.14
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile?
The IUPAC name of 4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile (CID 116692549) is 4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile.
What is the SMILES notation for 4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile?
The canonical SMILES for 4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile is CNC(C#N)(CCN1CCCC(C)C1C)c1ccccc1.
What is the InChIKey of 4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile?
The InChIKey is CWQKAWBYMMHZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-15-8-7-12-21(16(15)2)13-11-18(14-19,20-3)17-9-5-4-6-10-17/h4-6,9-10,15-16,20H,7-8,11-13H2,1-3H3.
What are the key properties of 4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile?
4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile has a molecular weight of 285.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile is sourced from PubChem (CID 116692549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).