1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane

C23H28N4O2 — CID 58851195

IUPAC1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane
SMILESCOc1cccc(C2(Cn3ccnn3)CCCN(c3ccccc3OC)CC2)c1
InChIInChI=1S/C23H28N4O2/c1-28-20-8-5-7-19(17-20)23(18-27-16-13-24-25-27)11-6-14-26(15-12-23)21-9-3-4-10-22(21)29-2/h3-5,7-10,13,16-17H,6,11-12,14-15,18H2,1-2H3
InChIKeyJJZBIEVSXJSGTQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.92
Rot. Bonds6

About 1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane

1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane (PubChem CID 58851195) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane
PubChem CID58851195
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane
SMILESCOc1cccc(C2(Cn3ccnn3)CCCN(c3ccccc3OC)CC2)c1
InChIInChI=1S/C23H28N4O2/c1-28-20-8-5-7-19(17-20)23(18-27-16-13-24-25-27)11-6-14-26(15-12-23)21-9-3-4-10-22(21)29-2/h3-5,7-10,13,16-17H,6,11-12,14-15,18H2,1-2H3
InChIKeyJJZBIEVSXJSGTQ-UHFFFAOYSA-N
XLogP3.92
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane?
The IUPAC name of 1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane (CID 58851195) is 1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane?
The canonical SMILES for 1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane is COc1cccc(C2(Cn3ccnn3)CCCN(c3ccccc3OC)CC2)c1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane?
The InChIKey is JJZBIEVSXJSGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-28-20-8-5-7-19(17-20)23(18-27-16-13-24-25-27)11-6-14-26(15-12-23)21-9-3-4-10-22(21)29-2/h3-5,7-10,13,16-17H,6,11-12,14-15,18H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane?
1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane has a molecular weight of 392.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(triazol-1-ylmethyl)azepane is sourced from PubChem (CID 58851195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).