1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane

C22H30N2O4 — CID 5159429

IUPAC1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2c(OC)cccc2OC)N2CCCNCC2)c1OC
InChIInChI=1S/C22H30N2O4/c1-25-17-9-6-10-18(26-2)20(17)21(24-14-7-12-23-13-15-24)16-8-5-11-19(27-3)22(16)28-4/h5-6,8-11,21,23H,7,12-15H2,1-4H3
InChIKeyCUYYYEXNYGMQOF-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.11
Rot. Bonds7

About 1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane

1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 5159429) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID5159429
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2c(OC)cccc2OC)N2CCCNCC2)c1OC
InChIInChI=1S/C22H30N2O4/c1-25-17-9-6-10-18(26-2)20(17)21(24-14-7-12-23-13-15-24)16-8-5-11-19(27-3)22(16)28-4/h5-6,8-11,21,23H,7,12-15H2,1-4H3
InChIKeyCUYYYEXNYGMQOF-UHFFFAOYSA-N
XLogP3.11
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5158278
4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
CID 3750378
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3815507
1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 5130117
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3834286
1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3762656
1-[(2,4-difluorophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3831284
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperazine
CID 3765219
1-[1-(2-methoxyphenyl)ethyl]-1,4-diazepane
CID 3722689
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane (CID 5159429) is 1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane is COc1cccc(C(c2c(OC)cccc2OC)N2CCCNCC2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is CUYYYEXNYGMQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-25-17-9-6-10-18(26-2)20(17)21(24-14-7-12-23-13-15-24)16-8-5-11-19(27-3)22(16)28-4/h5-6,8-11,21,23H,7,12-15H2,1-4H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane?
1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 386.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 5159429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).