1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane

C20H27NO2S — CID 46366535

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane
SMILESCOc1ccc(CN2CCCCCC2c2ccc(C)s2)c(OC)c1
InChIInChI=1S/C20H27NO2S/c1-15-8-11-20(24-15)18-7-5-4-6-12-21(18)14-16-9-10-17(22-2)13-19(16)23-3/h8-11,13,18H,4-7,12,14H2,1-3H3
InChIKeyAAFBFGHUCCUPSU-UHFFFAOYSA-N
MW345.51 g/mol
LogP5.19
Rot. Bonds5

About 1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane

1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane (PubChem CID 46366535) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane
PubChem CID46366535
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane
SMILESCOc1ccc(CN2CCCCCC2c2ccc(C)s2)c(OC)c1
InChIInChI=1S/C20H27NO2S/c1-15-8-11-20(24-15)18-7-5-4-6-12-21(18)14-16-9-10-17(22-2)13-19(16)23-3/h8-11,13,18H,4-7,12,14H2,1-3H3
InChIKeyAAFBFGHUCCUPSU-UHFFFAOYSA-N
XLogP5.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 92554036
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878124
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)azepane
CID 92878035
3-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809393
(2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane
CID 92878105
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95056275
6-[(2R)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-N-methylpyrazin-2-amine
CID 124951210
6-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-N-methylpyrazin-2-amine
CID 124951209
2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124721396
4-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine
CID 92563624

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane (CID 46366535) is 1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane is COc1ccc(CN2CCCCCC2c2ccc(C)s2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane?
The InChIKey is AAFBFGHUCCUPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-15-8-11-20(24-15)18-7-5-4-6-12-21(18)14-16-9-10-17(22-2)13-19(16)23-3/h8-11,13,18H,4-7,12,14H2,1-3H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane?
1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane has a molecular weight of 345.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane is sourced from PubChem (CID 46366535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).