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

C21H37N3O4S — CID 46111020

IUPAC[2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
SMILESCCCC(=O)N(CCN(C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC
InChIInChI=1S/C21H37N3O4S/c1-7-11-21(25)24(15-14-22(5)6)17-18-12-13-19(23(8-2)9-3)16-20(18)28-29(26,27)10-4/h12-13,16H,7-11,14-15,17H2,1-6H3
InChIKeyYIZAOPPXWRJEHJ-UHFFFAOYSA-N
MW427.61 g/mol
LogP2.95
Rot. Bonds13

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

[2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate (PubChem CID 46111020) has the molecular formula C21H37N3O4S and a molecular weight of 427.61 g/mol. Its IUPAC name is [2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate.

Molecular Properties

Compound Name[2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
PubChem CID46111020
Molecular FormulaC21H37N3O4S
Molecular Weight427.61 g/mol
Exact Mass427.25
IUPAC Name[2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
SMILESCCCC(=O)N(CCN(C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC
InChIInChI=1S/C21H37N3O4S/c1-7-11-21(25)24(15-14-22(5)6)17-18-12-13-19(23(8-2)9-3)16-20(18)28-29(26,27)10-4/h12-13,16H,7-11,14-15,17H2,1-6H3
InChIKeyYIZAOPPXWRJEHJ-UHFFFAOYSA-N
XLogP2.95
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 52.95
H-Bond Donors ≤ 50
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'}

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Related Compounds

[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 93019402
[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 46111218
[5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 83282578
[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-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 42811499
[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83279834
[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272545
4-[3-(dimethylamino)propyl]-N,N-diethyl-3-methoxyaniline
CID 170865901
[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812136
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate
CID 42812166
N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 52726689

Frequently Asked Questions

What is the IUPAC name of [2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate?
The IUPAC name of [2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate (CID 46111020) is [2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate.
What is the SMILES notation for [2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate?
The canonical SMILES for [2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate is CCCC(=O)N(CCN(C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC.
What is the InChIKey of [2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate?
The InChIKey is YIZAOPPXWRJEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4S/c1-7-11-21(25)24(15-14-22(5)6)17-18-12-13-19(23(8-2)9-3)16-20(18)28-29(26,27)10-4/h12-13,16H,7-11,14-15,17H2,1-6H3.
What are the key properties of [2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate?
[2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate has a molecular weight of 427.61 g/mol, XLogP of 2.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate is sourced from PubChem (CID 46111020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).