2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile

C21H19N3O — CID 162527101

IUPAC2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile
SMILESC=C(C#N)CNc1c(COC)ccc2ccc(-c3ccccn3)cc12
InChIInChI=1S/C21H19N3O/c1-15(12-22)13-24-21-18(14-25-2)9-7-16-6-8-17(11-19(16)21)20-5-3-4-10-23-20/h3-11,24H,1,13-14H2,2H3
InChIKeyXDZABMAKODFLCT-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.54
Rot. Bonds6

About 2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile

2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile (PubChem CID 162527101) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile
PubChem CID162527101
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile
SMILESC=C(C#N)CNc1c(COC)ccc2ccc(-c3ccccn3)cc12
InChIInChI=1S/C21H19N3O/c1-15(12-22)13-24-21-18(14-25-2)9-7-16-6-8-17(11-19(16)21)20-5-3-4-10-23-20/h3-11,24H,1,13-14H2,2H3
InChIKeyXDZABMAKODFLCT-UHFFFAOYSA-N
XLogP4.54
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile (CID 162527101) is 2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile is C=C(C#N)CNc1c(COC)ccc2ccc(-c3ccccn3)cc12.
What is the InChIKey of 2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile?
The InChIKey is XDZABMAKODFLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-15(12-22)13-24-21-18(14-25-2)9-7-16-6-8-17(11-19(16)21)20-5-3-4-10-23-20/h3-11,24H,1,13-14H2,2H3.
What are the key properties of 2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile?
2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile has a molecular weight of 329.40 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(methoxymethyl)-7-pyridin-2-ylnaphthalen-1-yl]amino]methyl]prop-2-enenitrile is sourced from PubChem (CID 162527101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).