2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid

C20H21NO7 — CID 119179699

IUPAC2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1OCC(=O)O
InChIInChI=1S/C20H21NO7/c1-3-25-18-9-14(5-7-15(18)26-11-19(22)23)20(24)21(2)10-13-4-6-16-17(8-13)28-12-27-16/h4-9H,3,10-12H2,1-2H3,(H,22,23)
InChIKeySFYHWDIFXNSMEQ-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.55
Rot. Bonds8

About 2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid

2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 119179699) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid
PubChem CID119179699
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1OCC(=O)O
InChIInChI=1S/C20H21NO7/c1-3-25-18-9-14(5-7-15(18)26-11-19(22)23)20(24)21(2)10-13-4-6-16-17(8-13)28-12-27-16/h4-9H,3,10-12H2,1-2H3,(H,22,23)
InChIKeySFYHWDIFXNSMEQ-UHFFFAOYSA-N
XLogP2.55
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethoxy-4-[methyl-[(4-methylphenyl)methyl]carbamoyl]phenoxy]acetic acid
CID 119179457
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
N-(1,3-benzodioxol-5-ylmethyl)-4-(methoxymethyl)-N-methylbenzamide
CID 30510128
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
N-[(4-ethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34865342
N-benzyl-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 29260956
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 35710064
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 39858958

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid (CID 119179699) is 2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is SFYHWDIFXNSMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-3-25-18-9-14(5-7-15(18)26-11-19(22)23)20(24)21(2)10-13-4-6-16-17(8-13)28-12-27-16/h4-9H,3,10-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 387.39 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 119179699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).