[4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate

C21H24N2O6 — CID 101008239

IUPAC[4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate
SMILESNC(=O)COc1ccc(COC(=O)c2ccc(C[N+]3([O-])CCOCC3)cc2)cc1
InChIInChI=1S/C21H24N2O6/c22-20(24)15-28-19-7-3-17(4-8-19)14-29-21(25)18-5-1-16(2-6-18)13-23(26)9-11-27-12-10-23/h1-8H,9-15H2,(H2,22,24)
InChIKeyWJKUWTZXWPNHIC-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.75
Rot. Bonds8

About [4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate

[4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate (PubChem CID 101008239) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate.

Molecular Properties

Compound Name[4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate
PubChem CID101008239
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate
SMILESNC(=O)COc1ccc(COC(=O)c2ccc(C[N+]3([O-])CCOCC3)cc2)cc1
InChIInChI=1S/C21H24N2O6/c22-20(24)15-28-19-7-3-17(4-8-19)14-29-21(25)18-5-1-16(2-6-18)13-23(26)9-11-27-12-10-23/h1-8H,9-15H2,(H2,22,24)
InChIKeyWJKUWTZXWPNHIC-UHFFFAOYSA-N
XLogP1.75
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092678
(5-methyl-1,2-oxazol-3-yl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8679063
4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium
CID 89101363
(2-amino-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607609
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678876
(2-morpholin-4-yl-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607617
(4-hydroxyphenyl)methyl 4-prop-2-enoxybenzoate
CID 175436244
benzyl 4-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 19179629
4-(2-amino-2-oxoethoxy)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 24551846
(4-ethoxyphenyl)methyl benzoate
CID 91595481
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678473

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate?
The IUPAC name of [4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate (CID 101008239) is [4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate.
What is the SMILES notation for [4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate?
The canonical SMILES for [4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate is NC(=O)COc1ccc(COC(=O)c2ccc(C[N+]3([O-])CCOCC3)cc2)cc1.
What is the InChIKey of [4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate?
The InChIKey is WJKUWTZXWPNHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c22-20(24)15-28-19-7-3-17(4-8-19)14-29-21(25)18-5-1-16(2-6-18)13-23(26)9-11-27-12-10-23/h1-8H,9-15H2,(H2,22,24).
What are the key properties of [4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate?
[4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate has a molecular weight of 400.43 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-oxoethoxy)phenyl]methyl 4-[(4-oxidomorpholin-4-ium-4-yl)methyl]benzoate is sourced from PubChem (CID 101008239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).