2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene

C21H20N2O2 — CID 3746661

IUPAC2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
SMILESCCN1N=C(c2ccc(OC)cc2)c2ccc(OC)c3cccc1c23
InChIInChI=1S/C21H20N2O2/c1-4-23-18-7-5-6-16-19(25-3)13-12-17(20(16)18)21(22-23)14-8-10-15(24-2)11-9-14/h5-13H,4H2,1-3H3
InChIKeyROTYKDMSHYKCOU-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.45
Rot. Bonds4

About 2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene

2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene (PubChem CID 3746661) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene.

Molecular Properties

Compound Name2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
PubChem CID3746661
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene
SMILESCCN1N=C(c2ccc(OC)cc2)c2ccc(OC)c3cccc1c23
InChIInChI=1S/C21H20N2O2/c1-4-23-18-7-5-6-16-19(25-3)13-12-17(20(16)18)21(22-23)14-8-10-15(24-2)11-9-14/h5-13H,4H2,1-3H3
InChIKeyROTYKDMSHYKCOU-UHFFFAOYSA-N
XLogP4.45
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
The IUPAC name of 2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene (CID 3746661) is 2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene.
What is the SMILES notation for 2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
The canonical SMILES for 2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene is CCN1N=C(c2ccc(OC)cc2)c2ccc(OC)c3cccc1c23.
What is the InChIKey of 2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
The InChIKey is ROTYKDMSHYKCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-4-23-18-7-5-6-16-19(25-3)13-12-17(20(16)18)21(22-23)14-8-10-15(24-2)11-9-14/h5-13H,4H2,1-3H3.
What are the key properties of 2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene?
2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene has a molecular weight of 332.40 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-methoxy-4-(4-methoxyphenyl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene is sourced from PubChem (CID 3746661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).