[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate

C19H26N2O6 — CID 8573078

IUPAC[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)CN2CCCCCC2=O)cc1OC
InChIInChI=1S/C19H26N2O6/c1-13(27-18(23)12-21-10-6-4-5-7-17(21)22)19(24)20-14-8-9-15(25-2)16(11-14)26-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,20,24)/t13-/m1/s1
InChIKeySHTFMXQUUAUWRD-CYBMUJFWSA-N
MW378.43 g/mol
LogP1.98
Rot. Bonds7

About [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate

[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 8573078) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID8573078
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)CN2CCCCCC2=O)cc1OC
InChIInChI=1S/C19H26N2O6/c1-13(27-18(23)12-21-10-6-4-5-7-17(21)22)19(24)20-14-8-9-15(25-2)16(11-14)26-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,20,24)/t13-/m1/s1
InChIKeySHTFMXQUUAUWRD-CYBMUJFWSA-N
XLogP1.98
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate with MolForge

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727582
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572864
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728004
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572874
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573206
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)acetate
CID 8938470
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727264
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727697
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958318
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 136577101
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 26747601
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 46624841

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate (CID 8573078) is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate is COc1ccc(NC(=O)[C@@H](C)OC(=O)CN2CCCCCC2=O)cc1OC.
What is the InChIKey of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is SHTFMXQUUAUWRD-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-13(27-18(23)12-21-10-6-4-5-7-17(21)22)19(24)20-14-8-9-15(25-2)16(11-14)26-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,20,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 378.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 8573078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).