1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate

C21H25NO7 — CID 70119660

IUPAC1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate
SMILESCOCCOC(=O)c1cc(C(=O)OCc2ccccc2)cc(N)c1OCCOC
InChIInChI=1S/C21H25NO7/c1-25-8-10-27-19-17(21(24)28-11-9-26-2)12-16(13-18(19)22)20(23)29-14-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14,22H2,1-2H3
InChIKeyYYONOCHXXOUWPJ-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.45
Rot. Bonds11

About 1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate

1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate (PubChem CID 70119660) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate
PubChem CID70119660
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate
SMILESCOCCOC(=O)c1cc(C(=O)OCc2ccccc2)cc(N)c1OCCOC
InChIInChI=1S/C21H25NO7/c1-25-8-10-27-19-17(21(24)28-11-9-26-2)12-16(13-18(19)22)20(23)29-14-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14,22H2,1-2H3
InChIKeyYYONOCHXXOUWPJ-UHFFFAOYSA-N
XLogP2.45
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate
CID 162393059
3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 123907791
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
benzyl 3,5-dimethylbenzoate
CID 54359872
3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate
CID 123966288
azane;2-methoxyethyl benzoate
CID 174560204
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
benzyl benzoate
CID 2345
2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate (CID 70119660) is 1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate is COCCOC(=O)c1cc(C(=O)OCc2ccccc2)cc(N)c1OCCOC.
What is the InChIKey of 1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate?
The InChIKey is YYONOCHXXOUWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-25-8-10-27-19-17(21(24)28-11-9-26-2)12-16(13-18(19)22)20(23)29-14-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14,22H2,1-2H3.
What are the key properties of 1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate?
1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate has a molecular weight of 403.43 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 70119660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).