methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate

C26H33ClN2O3 — CID 11798080

IUPACmethyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)NC(C)c2cc(Cl)ccc2N2CCCCCCCC2)cc1
InChIInChI=1S/C26H33ClN2O3/c1-19(28-25(30)17-20-9-11-21(12-10-20)26(31)32-2)23-18-22(27)13-14-24(23)29-15-7-5-3-4-6-8-16-29/h9-14,18-19H,3-8,15-17H2,1-2H3,(H,28,30)
InChIKeyGPVCEEOEDINXIM-UHFFFAOYSA-N
MW457.01 g/mol
LogP5.71
Rot. Bonds6

About methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate

methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate (PubChem CID 11798080) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate
PubChem CID11798080
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Namemethyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)NC(C)c2cc(Cl)ccc2N2CCCCCCCC2)cc1
InChIInChI=1S/C26H33ClN2O3/c1-19(28-25(30)17-20-9-11-21(12-10-20)26(31)32-2)23-18-22(27)13-14-24(23)29-15-7-5-3-4-6-8-16-29/h9-14,18-19H,3-8,15-17H2,1-2H3,(H,28,30)
InChIKeyGPVCEEOEDINXIM-UHFFFAOYSA-N
XLogP5.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate with MolForge

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Related Compounds

4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)propylamino]-2-oxoethyl]benzoic acid
CID 13084550
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoyl chloride
CID 88722000
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
CID 10549439
ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate
CID 70418244
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzamide
CID 54161332
methyl 2-(5-chloro-2-piperidin-1-ylphenyl)-2-hydroxyacetate
CID 117456058
3-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10595062
methyl 4-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7965600
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-(4-fluorophenyl)acetamide
CID 97088185
N-[1-(2-piperidin-1-ylphenyl)ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 10621090
2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid
CID 58625212

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate (CID 11798080) is methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate is COC(=O)c1ccc(CC(=O)NC(C)c2cc(Cl)ccc2N2CCCCCCCC2)cc1.
What is the InChIKey of methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate?
The InChIKey is GPVCEEOEDINXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-19(28-25(30)17-20-9-11-21(12-10-20)26(31)32-2)23-18-22(27)13-14-24(23)29-15-7-5-3-4-6-8-16-29/h9-14,18-19H,3-8,15-17H2,1-2H3,(H,28,30).
What are the key properties of methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate?
methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate has a molecular weight of 457.01 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate is sourced from PubChem (CID 11798080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).