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

C23H32N2O4 — CID 3663774

IUPAC1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cc(C(c2cccc(OC)c2OC)N2CCCNCC2)ccc1OC
InChIInChI=1S/C23H32N2O4/c1-5-29-21-16-17(10-11-19(21)26-2)22(25-14-7-12-24-13-15-25)18-8-6-9-20(27-3)23(18)28-4/h6,8-11,16,22,24H,5,7,12-15H2,1-4H3
InChIKeyIINODQWBGVZQPI-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.50
Rot. Bonds8

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

1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3663774) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3663774
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cc(C(c2cccc(OC)c2OC)N2CCCNCC2)ccc1OC
InChIInChI=1S/C23H32N2O4/c1-5-29-21-16-17(10-11-19(21)26-2)22(25-14-7-12-24-13-15-25)18-8-6-9-20(27-3)23(18)28-4/h6,8-11,16,22,24H,5,7,12-15H2,1-4H3
InChIKeyIINODQWBGVZQPI-UHFFFAOYSA-N
XLogP3.50
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(3-ethoxy-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3478154
1-[(4-ethoxy-3-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3635199
1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
1-[(2,3-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 3922190
1-[(3-ethoxy-4-methoxyphenyl)-phenylmethyl]piperazine
CID 3967405
1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3746492
1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3804047
1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5159429
1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5158278
1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3829582
1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
CID 3285664

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane (CID 3663774) is 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane is CCOc1cc(C(c2cccc(OC)c2OC)N2CCCNCC2)ccc1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is IINODQWBGVZQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-5-29-21-16-17(10-11-19(21)26-2)22(25-14-7-12-24-13-15-25)18-8-6-9-20(27-3)23(18)28-4/h6,8-11,16,22,24H,5,7,12-15H2,1-4H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 400.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3663774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).