ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid

C16H26N2O7S — CID 20833927

IUPACethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid
SMILESCCOC(=O)C(=O)NCCCCCOc1ccc(N)cc1.CS(=O)(=O)O
InChIInChI=1S/C15H22N2O4.CH4O3S/c1-2-20-15(19)14(18)17-10-4-3-5-11-21-13-8-6-12(16)7-9-13;1-5(2,3)4/h6-9H,2-5,10-11,16H2,1H3,(H,17,18);1H3,(H,2,3,4)
InChIKeyCJPDBSXVFUNKIM-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.00
Rot. Bonds8

About ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid

ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid (PubChem CID 20833927) has the molecular formula C16H26N2O7S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid.

Molecular Properties

Compound Nameethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid
PubChem CID20833927
Molecular FormulaC16H26N2O7S
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Nameethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid
SMILESCCOC(=O)C(=O)NCCCCCOc1ccc(N)cc1.CS(=O)(=O)O
InChIInChI=1S/C15H22N2O4.CH4O3S/c1-2-20-15(19)14(18)17-10-4-3-5-11-21-13-8-6-12(16)7-9-13;1-5(2,3)4/h6-9H,2-5,10-11,16H2,1H3,(H,17,18);1H3,(H,2,3,4)
InChIKeyCJPDBSXVFUNKIM-UHFFFAOYSA-N
XLogP1.00
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid
CID 21150343
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
CID 102308082
3-(4-aminophenoxy)propylcarbamic acid
CID 22640978
3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide
CID 106332599
ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
CID 86009834
ethyl N-[2-(4-aminophenoxy)ethylsulfamoyl]carbamate
CID 114461663
5-amino-2-methyl-N-[4-(4-methylphenoxy)butyl]benzamide;hydrochloride
CID 120622289
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
N-[2-(4-aminophenoxy)ethyl]-2-methylsulfonylpropanamide
CID 104517296
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
N'-(4-butoxyphenyl)-N-heptyloxamide
CID 17201915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid?
The IUPAC name of ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid (CID 20833927) is ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid.
What is the SMILES notation for ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid?
The canonical SMILES for ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid is CCOC(=O)C(=O)NCCCCCOc1ccc(N)cc1.CS(=O)(=O)O.
What is the InChIKey of ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid?
The InChIKey is CJPDBSXVFUNKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4.CH4O3S/c1-2-20-15(19)14(18)17-10-4-3-5-11-21-13-8-6-12(16)7-9-13;1-5(2,3)4/h6-9H,2-5,10-11,16H2,1H3,(H,17,18);1H3,(H,2,3,4).
What are the key properties of ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid?
ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid has a molecular weight of 390.46 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid is sourced from PubChem (CID 20833927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).