[5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

C24H35N3O6S — CID 83282578

IUPAC[5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCN(CC)c1ccc(CN(CCOC)C(=O)Nc2ccccc2OC)c(OS(=O)(=O)CC)c1
InChIInChI=1S/C24H35N3O6S/c1-6-26(7-2)20-14-13-19(23(17-20)33-34(29,30)8-3)18-27(15-16-31-4)24(28)25-21-11-9-10-12-22(21)32-5/h9-14,17H,6-8,15-16,18H2,1-5H3,(H,25,28)
InChIKeyXTULJJSMUJLGJM-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.95
Rot. Bonds13

About [5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

[5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 83282578) has the molecular formula C24H35N3O6S and a molecular weight of 493.63 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID83282578
Molecular FormulaC24H35N3O6S
Molecular Weight493.63 g/mol
Exact Mass493.22
IUPAC Name[5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCN(CC)c1ccc(CN(CCOC)C(=O)Nc2ccccc2OC)c(OS(=O)(=O)CC)c1
InChIInChI=1S/C24H35N3O6S/c1-6-26(7-2)20-14-13-19(23(17-20)33-34(29,30)8-3)18-27(15-16-31-4)24(28)25-21-11-9-10-12-22(21)32-5/h9-14,17H,6-8,15-16,18H2,1-5H3,(H,25,28)
InChIKeyXTULJJSMUJLGJM-UHFFFAOYSA-N
XLogP3.95
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 46111218
[3-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4088813
3-[4-(diethylamino)-2-methoxyphenyl]-1,1-bis(2-hydroxyethyl)urea
CID 91733734
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
CID 46135490
methyl 3-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]propanoate
CID 61011322
[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3493984
[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 93302234
N',N'-diethyl-N-(2-methoxyphenyl)oxamide
CID 47335830
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4172143
1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3829015
1-ethyl-1-[(3-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 24528941
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)urea
CID 3194838

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (CID 83282578) is [5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is CCN(CC)c1ccc(CN(CCOC)C(=O)Nc2ccccc2OC)c(OS(=O)(=O)CC)c1.
What is the InChIKey of [5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is XTULJJSMUJLGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6S/c1-6-26(7-2)20-14-13-19(23(17-20)33-34(29,30)8-3)18-27(15-16-31-4)24(28)25-21-11-9-10-12-22(21)32-5/h9-14,17H,6-8,15-16,18H2,1-5H3,(H,25,28).
What are the key properties of [5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
[5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 493.63 g/mol, XLogP of 3.95, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 83282578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).