1-[(2,3,4-trimethoxyphenyl)methyl]azepane

C16H25NO3 — CID 23736534

IUPAC1-[(2,3,4-trimethoxyphenyl)methyl]azepane
SMILESCOc1ccc(CN2CCCCCC2)c(OC)c1OC
InChIInChI=1S/C16H25NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-17-10-6-4-5-7-11-17/h8-9H,4-7,10-12H2,1-3H3
InChIKeyBHXZTZMHVZCHSY-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.09
Rot. Bonds5

About 1-[(2,3,4-trimethoxyphenyl)methyl]azepane

1-[(2,3,4-trimethoxyphenyl)methyl]azepane (PubChem CID 23736534) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(2,3,4-trimethoxyphenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(2,3,4-trimethoxyphenyl)methyl]azepane
PubChem CID23736534
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-[(2,3,4-trimethoxyphenyl)methyl]azepane
SMILESCOc1ccc(CN2CCCCCC2)c(OC)c1OC
InChIInChI=1S/C16H25NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-17-10-6-4-5-7-11-17/h8-9H,4-7,10-12H2,1-3H3
InChIKeyBHXZTZMHVZCHSY-UHFFFAOYSA-N
XLogP3.09
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2,3,4-trimethoxyphenyl)methyl]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
1-(cycloheptylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 162432629
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116
1-[(1R,2S)-2-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148341
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127805
1-(furan-2-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 771936
8-methoxy-5-(piperidin-1-ylmethyl)quinoline
CID 135293876

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4-trimethoxyphenyl)methyl]azepane?
The IUPAC name of 1-[(2,3,4-trimethoxyphenyl)methyl]azepane (CID 23736534) is 1-[(2,3,4-trimethoxyphenyl)methyl]azepane.
What is the SMILES notation for 1-[(2,3,4-trimethoxyphenyl)methyl]azepane?
The canonical SMILES for 1-[(2,3,4-trimethoxyphenyl)methyl]azepane is COc1ccc(CN2CCCCCC2)c(OC)c1OC.
What is the InChIKey of 1-[(2,3,4-trimethoxyphenyl)methyl]azepane?
The InChIKey is BHXZTZMHVZCHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-17-10-6-4-5-7-11-17/h8-9H,4-7,10-12H2,1-3H3.
What are the key properties of 1-[(2,3,4-trimethoxyphenyl)methyl]azepane?
1-[(2,3,4-trimethoxyphenyl)methyl]azepane has a molecular weight of 279.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4-trimethoxyphenyl)methyl]azepane is sourced from PubChem (CID 23736534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).