[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate

C20H25NO7S — CID 4221810

IUPAC[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)COc1ccccc1
InChIInChI=1S/C20H25NO7S/c1-25-12-11-21(20(22)15-27-17-7-5-4-6-8-17)14-16-9-10-18(26-2)19(13-16)28-29(3,23)24/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyLZMAQDCARKIYGP-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.09
Rot. Bonds11

About [2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate

[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4221810) has the molecular formula C20H25NO7S and a molecular weight of 423.49 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4221810
Molecular FormulaC20H25NO7S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Name[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)COc1ccccc1
InChIInChI=1S/C20H25NO7S/c1-25-12-11-21(20(22)15-27-17-7-5-4-6-8-17)14-16-9-10-18(26-2)19(13-16)28-29(3,23)24/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyLZMAQDCARKIYGP-UHFFFAOYSA-N
XLogP2.09
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-[[3-chloropropanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776954
[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5002481
[2-methoxy-5-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3956678
[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4543503
[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3310846
[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3683870
[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3493984
[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 5005597
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018288
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776024
2-(4-benzoylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 27891131
[3-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4088813

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate (CID 4221810) is [2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate is COCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)COc1ccccc1.
What is the InChIKey of [2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is LZMAQDCARKIYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7S/c1-25-12-11-21(20(22)15-27-17-7-5-4-6-8-17)14-16-9-10-18(26-2)19(13-16)28-29(3,23)24/h4-10,13H,11-12,14-15H2,1-3H3.
What are the key properties of [2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate?
[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 423.49 g/mol, XLogP of 2.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4221810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).