1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane

C21H26N2O4 — CID 3714550

IUPAC1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc3c(c2)OCO3)N2CCCNCC2)c(OC)c1
InChIInChI=1S/C21H26N2O4/c1-24-16-5-6-17(19(13-16)25-2)21(23-10-3-8-22-9-11-23)15-4-7-18-20(12-15)27-14-26-18/h4-7,12-13,21-22H,3,8-11,14H2,1-2H3
InChIKeySYRGSSCPEDTJFS-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.82
Rot. Bonds5

About 1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane

1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3714550) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3714550
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc3c(c2)OCO3)N2CCCNCC2)c(OC)c1
InChIInChI=1S/C21H26N2O4/c1-24-16-5-6-17(19(13-16)25-2)21(23-10-3-8-22-9-11-23)15-4-7-18-20(12-15)27-14-26-18/h4-7,12-13,21-22H,3,8-11,14H2,1-2H3
InChIKeySYRGSSCPEDTJFS-UHFFFAOYSA-N
XLogP2.82
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3817193
1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3832556
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 3398126
1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine
CID 3927305
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane
CID 5106734
1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 4264818
6-[(2,4-dimethoxyphenyl)-piperazin-1-ylmethyl]isoquinoline
CID 5134907

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane (CID 3714550) is 1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane is COc1ccc(C(c2ccc3c(c2)OCO3)N2CCCNCC2)c(OC)c1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is SYRGSSCPEDTJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-24-16-5-6-17(19(13-16)25-2)21(23-10-3-8-22-9-11-23)15-4-7-18-20(12-15)27-14-26-18/h4-7,12-13,21-22H,3,8-11,14H2,1-2H3.
What are the key properties of 1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane?
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 370.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3714550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).