methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate

C21H25NO6 — CID 7917719

IUPACmethyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C21H25NO6/c1-14-7-9-15(10-8-14)28-11-5-6-20(23)22-17-13-19(26-3)18(25-2)12-16(17)21(24)27-4/h7-10,12-13H,5-6,11H2,1-4H3,(H,22,23)
InChIKeyBXMLMXCOLDNAGL-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.60
Rot. Bonds9

About methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate

methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate (PubChem CID 7917719) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate
PubChem CID7917719
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namemethyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C21H25NO6/c1-14-7-9-15(10-8-14)28-11-5-6-20(23)22-17-13-19(26-3)18(25-2)12-16(17)21(24)27-4/h7-10,12-13H,5-6,11H2,1-4H3,(H,22,23)
InChIKeyBXMLMXCOLDNAGL-UHFFFAOYSA-N
XLogP3.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate
CID 8801684
methyl 4,5-dimethoxy-2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 8801664
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
CID 45428095
methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119677751
methyl 4,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 5305505
4-(4-bromophenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 2684775
N-(4-ethoxy-3-methoxyphenyl)-4-(4-methylphenoxy)butanamide
CID 9103080
methyl 2-[(2-aminoacetyl)amino]-4,5-dimethoxybenzoate;hydrochloride
CID 119265007
N-(2-bromo-4-methylphenyl)-4-(4-methylphenoxy)butanamide
CID 7695554
N-(2-aminophenyl)-4-(4-methylphenoxy)butanamide
CID 18071037
N-(2-methoxy-5-methylphenyl)-4-(4-propylphenoxy)butanamide
CID 19191443
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate (CID 7917719) is methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate?
The InChIKey is BXMLMXCOLDNAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-14-7-9-15(10-8-14)28-11-5-6-20(23)22-17-13-19(26-3)18(25-2)12-16(17)21(24)27-4/h7-10,12-13H,5-6,11H2,1-4H3,(H,22,23).
What are the key properties of methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate?
methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate has a molecular weight of 387.43 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 7917719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).