[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

C25H38N4O4S — CID 46111218

IUPAC[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCN(CC)c1ccc(CN(CCN(C)C)C(=O)Nc2ccccc2C)c(OS(=O)(=O)CC)c1
InChIInChI=1S/C25H38N4O4S/c1-7-28(8-2)22-15-14-21(24(18-22)33-34(31,32)9-3)19-29(17-16-27(5)6)25(30)26-23-13-11-10-12-20(23)4/h10-15,18H,7-9,16-17,19H2,1-6H3,(H,26,30)
InChIKeyUEKGNPGNKOKADG-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.17
Rot. Bonds12

About [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 46111218) has the molecular formula C25H38N4O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID46111218
Molecular FormulaC25H38N4O4S
Molecular Weight490.67 g/mol
Exact Mass490.26
IUPAC Name[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCN(CC)c1ccc(CN(CCN(C)C)C(=O)Nc2ccccc2C)c(OS(=O)(=O)CC)c1
InChIInChI=1S/C25H38N4O4S/c1-7-28(8-2)22-15-14-21(24(18-22)33-34(31,32)9-3)19-29(17-16-27(5)6)25(30)26-23-13-11-10-12-20(23)4/h10-15,18H,7-9,16-17,19H2,1-6H3,(H,26,30)
InChIKeyUEKGNPGNKOKADG-UHFFFAOYSA-N
XLogP4.17
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 83282578
[2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 46111020
[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 93019402
[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 46111211
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
CID 46135490
[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 93302234
[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272545
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)urea
CID 3194838
2-(diethylamino)-N-(2-methylphenyl)-2-sulfanylideneacetamide
CID 56694544
[2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 42811499
1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)urea
CID 11647475
2-[4-(diethylamino)anilino]-N-(2-methylphenyl)acetamide
CID 109007146

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (CID 46111218) is [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is CCN(CC)c1ccc(CN(CCN(C)C)C(=O)Nc2ccccc2C)c(OS(=O)(=O)CC)c1.
What is the InChIKey of [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is UEKGNPGNKOKADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S/c1-7-28(8-2)22-15-14-21(24(18-22)33-34(31,32)9-3)19-29(17-16-27(5)6)25(30)26-23-13-11-10-12-20(23)4/h10-15,18H,7-9,16-17,19H2,1-6H3,(H,26,30).
What are the key properties of [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 490.67 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 46111218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).