2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane

C14H22N2O2 — CID 82623166

IUPAC2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane
SMILESCOc1ccc(C2CNCCCN2C)cc1OC
InChIInChI=1S/C14H22N2O2/c1-16-8-4-7-15-10-12(16)11-5-6-13(17-2)14(9-11)18-3/h5-6,9,12,15H,4,7-8,10H2,1-3H3
InChIKeyQQEZEOCGMUDRIR-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.67
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane

2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane (PubChem CID 82623166) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane
PubChem CID82623166
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane
SMILESCOc1ccc(C2CNCCCN2C)cc1OC
InChIInChI=1S/C14H22N2O2/c1-16-8-4-7-15-10-12(16)11-5-6-13(17-2)14(9-11)18-3/h5-6,9,12,15H,4,7-8,10H2,1-3H3
InChIKeyQQEZEOCGMUDRIR-UHFFFAOYSA-N
XLogP1.67
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-methoxy-1-benzofuran-2-yl)-1-methyl-1,4-diazepane
CID 82665855
3-(3,4-dimethoxyphenyl)azetidine
CID 75355862
2-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpiperazine
CID 82305373
4-(2-methoxy-4-pyrrolidin-3-ylphenoxy)-1-methylpiperidine
CID 117469507
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 82303795
7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane
CID 82623320
2-(3,4-dimethoxyphenyl)-1,3-diazinane
CID 86188802
2-(3,4-dimethoxyphenyl)-1-methyl-2,3-dihydropyrrole
CID 175962476
2-(4-methoxy-2,5-dimethylphenyl)-1-methylpiperazine
CID 82083204
(2R)-1-methyl-2-pyridin-4-ylpiperazine
CID 28804916
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazolidine
CID 82287095
2-(2-fluorophenyl)-1-methyl-1,4-diazepane
CID 82395310

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane (CID 82623166) is 2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane is COc1ccc(C2CNCCCN2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane?
The InChIKey is QQEZEOCGMUDRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-16-8-4-7-15-10-12(16)11-5-6-13(17-2)14(9-11)18-3/h5-6,9,12,15H,4,7-8,10H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane?
2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane has a molecular weight of 250.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane is sourced from PubChem (CID 82623166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).