2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile

C17H26N4O — CID 131943032

IUPAC2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)c(NCCN2CCCC(CO)C2)n1
InChIInChI=1S/C17H26N4O/c1-13(2)16-6-5-15(10-18)17(20-16)19-7-9-21-8-3-4-14(11-21)12-22/h5-6,13-14,22H,3-4,7-9,11-12H2,1-2H3,(H,19,20)
InChIKeyXASSTWBYPWYCGC-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.19
Rot. Bonds6

About 2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile

2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile (PubChem CID 131943032) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile
PubChem CID131943032
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)c(NCCN2CCCC(CO)C2)n1
InChIInChI=1S/C17H26N4O/c1-13(2)16-6-5-15(10-18)17(20-16)19-7-9-21-8-3-4-14(11-21)12-22/h5-6,13-14,22H,3-4,7-9,11-12H2,1-2H3,(H,19,20)
InChIKeyXASSTWBYPWYCGC-UHFFFAOYSA-N
XLogP2.19
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile (CID 131943032) is 2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile is CC(C)c1ccc(C#N)c(NCCN2CCCC(CO)C2)n1.
What is the InChIKey of 2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is XASSTWBYPWYCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-13(2)16-6-5-15(10-18)17(20-16)19-7-9-21-8-3-4-14(11-21)12-22/h5-6,13-14,22H,3-4,7-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile?
2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 302.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-6-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 131943032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).