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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Related Compounds

1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(phenoxymethyl)piperidine
CID 23133870
N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide
CID 58851192
N-ethyl-N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]ethanamine
CID 23133885
N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]butan-1-amine
CID 90999520
sulfamoyl 2-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]acetate
CID 87741441
N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide
CID 58851187
1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 23160979
N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride
CID 23161186
1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea
CID 44590614
[5-(3-methoxyphenyl)spiro[2.3]hexan-5-yl]methanamine
CID 65008436
N-(3-methoxyphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957363
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
CID 90664922

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).