2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

C20H30N4O — CID 118263685

IUPAC2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C#N)c(N2CCC(NC3CCCCC3)C(CO)C2)nc1C
InChIInChI=1S/C20H30N4O/c1-14-10-16(11-21)20(22-15(14)2)24-9-8-19(17(12-24)13-25)23-18-6-4-3-5-7-18/h10,17-19,23,25H,3-9,12-13H2,1-2H3
InChIKeyYNNCULFJDQLBND-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.68
Rot. Bonds4

About 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile (PubChem CID 118263685) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
PubChem CID118263685
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C#N)c(N2CCC(NC3CCCCC3)C(CO)C2)nc1C
InChIInChI=1S/C20H30N4O/c1-14-10-16(11-21)20(22-15(14)2)24-9-8-19(17(12-24)13-25)23-18-6-4-3-5-7-18/h10,17-19,23,25H,3-9,12-13H2,1-2H3
InChIKeyYNNCULFJDQLBND-UHFFFAOYSA-N
XLogP2.68
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile (CID 118263685) is 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile is Cc1cc(C#N)c(N2CCC(NC3CCCCC3)C(CO)C2)nc1C.
What is the InChIKey of 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile?
The InChIKey is YNNCULFJDQLBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-14-10-16(11-21)20(22-15(14)2)24-9-8-19(17(12-24)13-25)23-18-6-4-3-5-7-18/h10,17-19,23,25H,3-9,12-13H2,1-2H3.
What are the key properties of 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile?
2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile has a molecular weight of 342.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 118263685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).