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

C23H32N2O4 — CID 3832426

IUPAC1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cc(C(c2ccc(OC)cc2OC)N2CCCNCC2)ccc1OC
InChIInChI=1S/C23H32N2O4/c1-5-29-22-15-17(7-10-20(22)27-3)23(25-13-6-11-24-12-14-25)19-9-8-18(26-2)16-21(19)28-4/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3
InChIKeyBYPWRORMOQHQLE-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.50
Rot. Bonds8

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

1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3832426) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3832426
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cc(C(c2ccc(OC)cc2OC)N2CCCNCC2)ccc1OC
InChIInChI=1S/C23H32N2O4/c1-5-29-22-15-17(7-10-20(22)27-3)23(25-13-6-11-24-12-14-25)19-9-8-18(26-2)16-21(19)28-4/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3
InChIKeyBYPWRORMOQHQLE-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-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[(3-ethoxy-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3478154
1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3746492
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
1-[(2,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 5234749
1-[(3-ethoxy-4-methoxyphenyl)-phenylmethyl]piperazine
CID 3967405
1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280909
1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3804047
1-[(4-ethoxy-3-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3635199
1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
CID 3285664

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane (CID 3832426) is 1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane is CCOc1cc(C(c2ccc(OC)cc2OC)N2CCCNCC2)ccc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is BYPWRORMOQHQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-5-29-22-15-17(7-10-20(22)27-3)23(25-13-6-11-24-12-14-25)19-9-8-18(26-2)16-21(19)28-4/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane?
1-[(2,4-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-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3832426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).