methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate

C24H27N3O6 — CID 71003405

IUPACmethyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)OC(C(c1ccc(O)c(O)c1)n1cnc(CCN(C)C)c1)O2
InChIInChI=1S/C24H27N3O6/c1-26(2)9-8-17-13-27(14-25-17)23(16-5-6-18(28)19(29)12-16)24-32-20-7-4-15(10-21(20)33-24)11-22(30)31-3/h4-7,10,12-14,23-24,28-29H,8-9,11H2,1-3H3
InChIKeyVFYFQPRGRDBZMN-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.50
Rot. Bonds8

About methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate

methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate (PubChem CID 71003405) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate
PubChem CID71003405
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Namemethyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)OC(C(c1ccc(O)c(O)c1)n1cnc(CCN(C)C)c1)O2
InChIInChI=1S/C24H27N3O6/c1-26(2)9-8-17-13-27(14-25-17)23(16-5-6-18(28)19(29)12-16)24-32-20-7-4-15(10-21(20)33-24)11-22(30)31-3/h4-7,10,12-14,23-24,28-29H,8-9,11H2,1-3H3
InChIKeyVFYFQPRGRDBZMN-UHFFFAOYSA-N
XLogP2.50
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate?
The IUPAC name of methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate (CID 71003405) is methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate is COC(=O)Cc1ccc2c(c1)OC(C(c1ccc(O)c(O)c1)n1cnc(CCN(C)C)c1)O2.
What is the InChIKey of methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate?
The InChIKey is VFYFQPRGRDBZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-26(2)9-8-17-13-27(14-25-17)23(16-5-6-18(28)19(29)12-16)24-32-20-7-4-15(10-21(20)33-24)11-22(30)31-3/h4-7,10,12-14,23-24,28-29H,8-9,11H2,1-3H3.
What are the key properties of methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate?
methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate has a molecular weight of 453.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3,4-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]-1,3-benzodioxol-5-yl]acetate is sourced from PubChem (CID 71003405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).