2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid

C22H25N3O7 — CID 650673

IUPAC2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
SMILESCCOc1cc(CNc2ncc(-c3ccc(OC)cc3)n2C)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C20H23N3O3.C2H2O4/c1-4-26-19-11-14(5-10-18(19)24)12-21-20-22-13-17(23(20)2)15-6-8-16(25-3)9-7-15;3-1(4)2(5)6/h5-11,13,24H,4,12H2,1-3H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyGMKPOIBTEKDRPX-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.97
Rot. Bonds7

About 2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid

2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid (PubChem CID 650673) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
PubChem CID650673
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
SMILESCCOc1cc(CNc2ncc(-c3ccc(OC)cc3)n2C)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C20H23N3O3.C2H2O4/c1-4-26-19-11-14(5-10-18(19)24)12-21-20-22-13-17(23(20)2)15-6-8-16(25-3)9-7-15;3-1(4)2(5)6/h5-11,13,24H,4,12H2,1-3H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyGMKPOIBTEKDRPX-UHFFFAOYSA-N
XLogP2.97
TPSA143.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The IUPAC name of 2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid (CID 650673) is 2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid.
What is the SMILES notation for 2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The canonical SMILES for 2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid is CCOc1cc(CNc2ncc(-c3ccc(OC)cc3)n2C)ccc1O.O=C(O)C(=O)O.
What is the InChIKey of 2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The InChIKey is GMKPOIBTEKDRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.C2H2O4/c1-4-26-19-11-14(5-10-18(19)24)12-21-20-22-13-17(23(20)2)15-6-8-16(25-3)9-7-15;3-1(4)2(5)6/h5-11,13,24H,4,12H2,1-3H3,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of 2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid has a molecular weight of 443.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid is sourced from PubChem (CID 650673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).