methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate

C21H25NO6 — CID 8801684

IUPACmethyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C21H25NO6/c1-14-7-5-8-15(11-14)28-10-6-9-20(23)22-17-13-19(26-3)18(25-2)12-16(17)21(24)27-4/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,22,23)
InChIKeyHRIHDDDYMVQUBV-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.60
Rot. Bonds9

About methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate

methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate (PubChem CID 8801684) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate
PubChem CID8801684
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namemethyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C21H25NO6/c1-14-7-5-8-15(11-14)28-10-6-9-20(23)22-17-13-19(26-3)18(25-2)12-16(17)21(24)27-4/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,22,23)
InChIKeyHRIHDDDYMVQUBV-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-(4-methylphenoxy)butanoylamino]benzoate
CID 7917719
N-(2-methoxyphenyl)-4-(3-methylphenoxy)butanamide
CID 19173646
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
CID 45428095
N-(3-amino-4-methoxyphenyl)-4-(3-methylphenoxy)butanamide;hydrochloride
CID 119419628
methyl 4,5-dimethoxy-2-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 2168029
4-(3-methylphenoxy)-N-(2-propoxyphenyl)butanamide
CID 112793578
N-[2,5-dimethoxy-4-[3-(3-methylphenoxy)propanoylamino]phenyl]benzamide
CID 2604010
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
N-(4,5-dimethoxy-2-methylphenyl)-2-(3-methylphenoxy)acetamide
CID 26209437
methyl 4,5-dimethoxy-2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 8801664
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
4-(3-methylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19173643

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate (CID 8801684) is methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCOc1cccc(C)c1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate?
The InChIKey is HRIHDDDYMVQUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-14-7-5-8-15(11-14)28-10-6-9-20(23)22-17-13-19(26-3)18(25-2)12-16(17)21(24)27-4/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,22,23).
What are the key properties of methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate?
methyl 4,5-dimethoxy-2-[4-(3-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-(3-methylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 8801684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).