[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate

C20H25NO6S — CID 3683870

IUPAC[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)COCc1ccccc1
InChIInChI=1S/C20H25NO6S/c1-25-13-12-21(20(22)16-26-15-18-6-4-3-5-7-18)14-17-8-10-19(11-9-17)27-28(2,23)24/h3-11H,12-16H2,1-2H3
InChIKeyCRVUNTIXEDFBJB-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.22
Rot. Bonds11

About [4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate

[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3683870) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is [4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3683870
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)COCc1ccccc1
InChIInChI=1S/C20H25NO6S/c1-25-13-12-21(20(22)16-26-15-18-6-4-3-5-7-18)14-17-8-10-19(11-9-17)27-28(2,23)24/h3-11H,12-16H2,1-2H3
InChIKeyCRVUNTIXEDFBJB-UHFFFAOYSA-N
XLogP2.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776024
[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
CID 93110717
[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 4221810
[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
CID 4527269
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
N-(2-aminoethyl)-N-benzyl-2-(2-methoxyethoxy)acetamide
CID 104859530
[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 5005597
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
[4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 3543741
[4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate
CID 23508505

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate (CID 3683870) is [4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate is COCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)COCc1ccccc1.
What is the InChIKey of [4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is CRVUNTIXEDFBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-25-13-12-21(20(22)16-26-15-18-6-4-3-5-7-18)14-17-8-10-19(11-9-17)27-28(2,23)24/h3-11H,12-16H2,1-2H3.
What are the key properties of [4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate?
[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 407.49 g/mol, XLogP of 2.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3683870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).