4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid

C23H24BrN3O9 — CID 163327051

IUPAC4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid
SMILESCOCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cc(Br)c(O)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H22BrN3O5.C2H2O4/c1-27-6-5-25-16(14-3-4-17-18(9-14)30-12-29-17)11-24-21(25)23-10-13-7-15(22)20(26)19(8-13)28-2;3-1(4)2(5)6/h3-4,7-9,11,26H,5-6,10,12H2,1-2H3,(H,23,24);(H,3,4)(H,5,6)
InChIKeyDWDHKABBWVKFFC-UHFFFAOYSA-N
MW566.36 g/mol
LogP3.17
Rot. Bonds8

About 4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid

4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid (PubChem CID 163327051) has the molecular formula C23H24BrN3O9 and a molecular weight of 566.36 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid.

Molecular Properties

Compound Name4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid
PubChem CID163327051
Molecular FormulaC23H24BrN3O9
Molecular Weight566.36 g/mol
Exact Mass565.07
IUPAC Name4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid
SMILESCOCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cc(Br)c(O)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H22BrN3O5.C2H2O4/c1-27-6-5-25-16(14-3-4-17-18(9-14)30-12-29-17)11-24-21(25)23-10-13-7-15(22)20(26)19(8-13)28-2;3-1(4)2(5)6/h3-4,7-9,11,26H,5-6,10,12H2,1-2H3,(H,23,24);(H,3,4)(H,5,6)
InChIKeyDWDHKABBWVKFFC-UHFFFAOYSA-N
XLogP3.17
TPSA161.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.36
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid?
The IUPAC name of 4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid (CID 163327051) is 4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid.
What is the SMILES notation for 4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid?
The canonical SMILES for 4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid is COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cc(Br)c(O)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid?
The InChIKey is DWDHKABBWVKFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O5.C2H2O4/c1-27-6-5-25-16(14-3-4-17-18(9-14)30-12-29-17)11-24-21(25)23-10-13-7-15(22)20(26)19(8-13)28-2;3-1(4)2(5)6/h3-4,7-9,11,26H,5-6,10,12H2,1-2H3,(H,23,24);(H,3,4)(H,5,6).
What are the key properties of 4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid?
4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid has a molecular weight of 566.36 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid is sourced from PubChem (CID 163327051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).