1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium

C24H26NO4+ — CID 7458480

IUPAC1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium
SMILESCCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OCc1ccccc1
InChIInChI=1S/C24H25NO4/c1-2-26-23-12-19(8-10-21(23)27-16-18-6-4-3-5-7-18)14-25-15-20-9-11-22-24(13-20)29-17-28-22/h3-13,25H,2,14-17H2,1H3/p+1
InChIKeyRKDZJFLJNYFEJR-UHFFFAOYSA-O
MW392.48 g/mol
LogP3.66
Rot. Bonds9

About 1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium

1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium (PubChem CID 7458480) has the molecular formula C24H26NO4+ and a molecular weight of 392.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium
PubChem CID7458480
Molecular FormulaC24H26NO4+
Molecular Weight392.48 g/mol
Exact Mass392.19
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium
SMILESCCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OCc1ccccc1
InChIInChI=1S/C24H25NO4/c1-2-26-23-12-19(8-10-21(23)27-16-18-6-4-3-5-7-18)14-25-15-20-9-11-22-24(13-20)29-17-28-22/h3-13,25H,2,14-17H2,1H3/p+1
InChIKeyRKDZJFLJNYFEJR-UHFFFAOYSA-O
XLogP3.66
TPSA53.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium
CID 7248527
(3-ethoxy-4-phenylmethoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 8635968
(3-ethoxy-4-phenylmethoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
CID 7228103
1,3-benzodioxol-5-ylmethyl-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]azanium
CID 7458556
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium
CID 7201411
benzyl-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]azanium
CID 7951691
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66541854
[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(4-methylphenyl)methyl]azanium
CID 8635379
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine
CID 17157847
1-(1,3-benzodioxol-5-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine
CID 4718020
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
(3,4-diethoxyphenyl)methyl-(pyridin-2-ylmethyl)azanium
CID 7449497

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium (CID 7458480) is 1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium is CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OCc1ccccc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium?
The InChIKey is RKDZJFLJNYFEJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25NO4/c1-2-26-23-12-19(8-10-21(23)27-16-18-6-4-3-5-7-18)14-25-15-20-9-11-22-24(13-20)29-17-28-22/h3-13,25H,2,14-17H2,1H3/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium?
1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium has a molecular weight of 392.48 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium is sourced from PubChem (CID 7458480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).