3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile

C18H26N2O2 — CID 72892721

IUPAC3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
SMILESCOCCCC1(CO)CCCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C18H26N2O2/c1-22-10-4-8-18(15-21)7-3-9-20(14-18)13-17-6-2-5-16(11-17)12-19/h2,5-6,11,21H,3-4,7-10,13-15H2,1H3
InChIKeyOPZMTTLNHMRUCI-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.56
Rot. Bonds7

About 3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile

3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 72892721) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID72892721
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
SMILESCOCCCC1(CO)CCCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C18H26N2O2/c1-22-10-4-8-18(15-21)7-3-9-20(14-18)13-17-6-2-5-16(11-17)12-19/h2,5-6,11,21H,3-4,7-10,13-15H2,1H3
InChIKeyOPZMTTLNHMRUCI-UHFFFAOYSA-N
XLogP2.56
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile (CID 72892721) is 3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile is COCCCC1(CO)CCCN(Cc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is OPZMTTLNHMRUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-22-10-4-8-18(15-21)7-3-9-20(14-18)13-17-6-2-5-16(11-17)12-19/h2,5-6,11,21H,3-4,7-10,13-15H2,1H3.
What are the key properties of 3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile?
3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 302.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 72892721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).