[2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate

C23H32N2O6 — CID 55401573

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
SMILESCOc1cc(NC(=O)C2CC2C)c(C(=O)OCC(=O)N2CCCCCCC2)cc1OC
InChIInChI=1S/C23H32N2O6/c1-15-11-16(15)22(27)24-18-13-20(30-3)19(29-2)12-17(18)23(28)31-14-21(26)25-9-7-5-4-6-8-10-25/h12-13,15-16H,4-11,14H2,1-3H3,(H,24,27)
InChIKeyAEZLUWNMALVNFW-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.25
Rot. Bonds7

About [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate

[2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate (PubChem CID 55401573) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
PubChem CID55401573
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
SMILESCOc1cc(NC(=O)C2CC2C)c(C(=O)OCC(=O)N2CCCCCCC2)cc1OC
InChIInChI=1S/C23H32N2O6/c1-15-11-16(15)22(27)24-18-13-20(30-3)19(29-2)12-17(18)23(28)31-14-21(26)25-9-7-5-4-6-8-10-25/h12-13,15-16H,4-11,14H2,1-3H3,(H,24,27)
InChIKeyAEZLUWNMALVNFW-UHFFFAOYSA-N
XLogP3.25
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812130
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55523317
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55523316
methyl 4-fluoro-5-methoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 138013256
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566537
[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 4828916
[4-(phenylcarbamoyl)phenyl]methyl 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55311823
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 55356239
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 42980762
trans-(1S,2S)-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 52512504
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534388

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate (CID 55401573) is [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate is COc1cc(NC(=O)C2CC2C)c(C(=O)OCC(=O)N2CCCCCCC2)cc1OC.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
The InChIKey is AEZLUWNMALVNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-15-11-16(15)22(27)24-18-13-20(30-3)19(29-2)12-17(18)23(28)31-14-21(26)25-9-7-5-4-6-8-10-25/h12-13,15-16H,4-11,14H2,1-3H3,(H,24,27).
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate?
[2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate has a molecular weight of 432.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate is sourced from PubChem (CID 55401573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).