2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile

C20H17N3O2 — CID 54857414

IUPAC2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OCC#N
InChIInChI=1S/C20H17N3O2/c1-24-18-12-14(8-9-17(18)25-11-10-21)20-22-15-6-2-4-13-5-3-7-16(23-20)19(13)15/h2-9,12,20,22-23H,11H2,1H3
InChIKeyWBGKCZUEVYNNDA-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.29
Rot. Bonds4

About 2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile

2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile (PubChem CID 54857414) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile
PubChem CID54857414
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OCC#N
InChIInChI=1S/C20H17N3O2/c1-24-18-12-14(8-9-17(18)25-11-10-21)20-22-15-6-2-4-13-5-3-7-16(23-20)19(13)15/h2-9,12,20,22-23H,11H2,1H3
InChIKeyWBGKCZUEVYNNDA-UHFFFAOYSA-N
XLogP4.29
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile (CID 54857414) is 2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile is COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OCC#N.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile?
The InChIKey is WBGKCZUEVYNNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-24-18-12-14(8-9-17(18)25-11-10-21)20-22-15-6-2-4-13-5-3-7-16(23-20)19(13)15/h2-9,12,20,22-23H,11H2,1H3.
What are the key properties of 2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile?
2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile has a molecular weight of 331.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 54857414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).