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

C15H24N2O2 — CID 82303795

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNCC2C)cc1OC
InChIInChI=1S/C15H24N2O2/c1-12-10-16-7-4-8-17(12)11-13-5-6-14(18-2)15(9-13)19-3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
InChIKeyCKDBCVCJLFUJPV-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.89
Rot. Bonds4

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane (PubChem CID 82303795) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane
PubChem CID82303795
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNCC2C)cc1OC
InChIInChI=1S/C15H24N2O2/c1-12-10-16-7-4-8-17(12)11-13-5-6-14(18-2)15(9-13)19-3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
InChIKeyCKDBCVCJLFUJPV-UHFFFAOYSA-N
XLogP1.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpiperazine
CID 82755517
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031
(2R)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methylpiperazine
CID 126435859
1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085542
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
1-[(3,4-dimethoxyphenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62273875
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylpiperazine;hydrochloride
CID 119916469
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
(2R)-1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazine
CID 95212131
3-[(3,4-dimethoxyphenyl)methyl]piperidine;hydrochloride
CID 17039525
2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
CID 116638601

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane (CID 82303795) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane is COc1ccc(CN2CCCNCC2C)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane?
The InChIKey is CKDBCVCJLFUJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-12-10-16-7-4-8-17(12)11-13-5-6-14(18-2)15(9-13)19-3/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane has a molecular weight of 264.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane is sourced from PubChem (CID 82303795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).