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

C21H26N2O3 — CID 3832556

IUPAC1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cccc(C(c2ccc3c(c2)OCO3)N2CCCNCC2)c1
InChIInChI=1S/C21H26N2O3/c1-2-24-18-6-3-5-16(13-18)21(23-11-4-9-22-10-12-23)17-7-8-19-20(14-17)26-15-25-19/h3,5-8,13-14,21-22H,2,4,9-12,15H2,1H3
InChIKeyHQQYMTMONFUJBT-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.20
Rot. Bonds5

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

1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3832556) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3832556
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cccc(C(c2ccc3c(c2)OCO3)N2CCCNCC2)c1
InChIInChI=1S/C21H26N2O3/c1-2-24-18-6-3-5-16(13-18)21(23-11-4-9-22-10-12-23)17-7-8-19-20(14-17)26-15-25-19/h3,5-8,13-14,21-22H,2,4,9-12,15H2,1H3
InChIKeyHQQYMTMONFUJBT-UHFFFAOYSA-N
XLogP3.20
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine
CID 3927305
1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4308636
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
1-[(3-ethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3289491
1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3831792
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 4037248
1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3732221
2-(1,4-diazepan-1-yl)-2-(3-ethoxyphenyl)ethanol
CID 61048843
1-[(3-ethoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4320420
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3817193
1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane
CID 3833825

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane (CID 3832556) is 1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane is CCOc1cccc(C(c2ccc3c(c2)OCO3)N2CCCNCC2)c1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is HQQYMTMONFUJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-2-24-18-6-3-5-16(13-18)21(23-11-4-9-22-10-12-23)17-7-8-19-20(14-17)26-15-25-19/h3,5-8,13-14,21-22H,2,4,9-12,15H2,1H3.
What are the key properties of 1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane?
1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 354.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3832556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).