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

C23H32N2O4 — CID 3826604

IUPAC1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cc(C(c2ccc(OC)c(OC)c2)N2CCCNCC2)ccc1OC
InChIInChI=1S/C23H32N2O4/c1-5-29-22-16-18(8-10-20(22)27-3)23(25-13-6-11-24-12-14-25)17-7-9-19(26-2)21(15-17)28-4/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3
InChIKeyGZJSHOUBCUVZCG-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.50
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3826604) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3826604
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cc(C(c2ccc(OC)c(OC)c2)N2CCCNCC2)ccc1OC
InChIInChI=1S/C23H32N2O4/c1-5-29-22-16-18(8-10-20(22)27-3)23(25-13-6-11-24-12-14-25)17-7-9-19(26-2)21(15-17)28-4/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3
InChIKeyGZJSHOUBCUVZCG-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-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3804047
1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3746492
1-[(3-ethoxy-4-methoxyphenyl)-phenylmethyl]piperazine
CID 3967405
1-[(3-ethoxy-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3478154
1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3829582
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]-1,4-diazepane
CID 3812216
1-[(4-ethoxy-3-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3635199
1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968
1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
CID 3285664

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane (CID 3826604) is 1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane is CCOc1cc(C(c2ccc(OC)c(OC)c2)N2CCCNCC2)ccc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is GZJSHOUBCUVZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-5-29-22-16-18(8-10-20(22)27-3)23(25-13-6-11-24-12-14-25)17-7-9-19(26-2)21(15-17)28-4/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
1-[(3,4-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-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3826604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).