2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride

C40H66ClN4O6+ — CID 158175245

IUPAC2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCCN(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCC[NH+](C)C.Cl
InChIInChI=1S/2C20H32N2O3.ClH/c2*1-14(2)16-8-7-9-17(15(3)4)20(16)25-19(24)11-10-18(23)21-12-13-22(5)6;/h2*7-9,14-15H,10-13H2,1-6H3,(H,21,23);1H/p+1
InChIKeyJZEXCKKXFLLJGC-UHFFFAOYSA-O
MW734.44 g/mol
LogP5.60
Rot. Bonds18

About 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride

2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride (PubChem CID 158175245) has the molecular formula C40H66ClN4O6+ and a molecular weight of 734.44 g/mol. Its IUPAC name is 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Name2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride
PubChem CID158175245
Molecular FormulaC40H66ClN4O6+
Molecular Weight734.44 g/mol
Exact Mass733.47
IUPAC Name2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCCN(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCC[NH+](C)C.Cl
InChIInChI=1S/2C20H32N2O3.ClH/c2*1-14(2)16-8-7-9-17(15(3)4)20(16)25-19(24)11-10-18(23)21-12-13-22(5)6;/h2*7-9,14-15H,10-13H2,1-6H3,(H,21,23);1H/p+1
InChIKeyJZEXCKKXFLLJGC-UHFFFAOYSA-O
XLogP5.60
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.44
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride with MolForge

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Related Compounds

[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate
CID 11464640
[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate
CID 58914428
2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid
CID 71533847
4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine
CID 159364934
3-(N-acetyl-2-methyl-6-propan-2-ylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113126259
(2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride
CID 155566953
[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68534032
N'-benzyl-N-[2-(dimethylamino)ethyl]butanediamide
CID 3296654
N-[2-(dimethylamino)ethyl]-N'-(thiophen-2-ylmethyl)butanediamide
CID 51362734
(2S)-N-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 30379413
N-[2-(dimethylamino)ethyl]-3-(N-methylanilino)propanamide
CID 109016239
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride?
The IUPAC name of 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride (CID 158175245) is 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride.
What is the SMILES notation for 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride?
The canonical SMILES for 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride is CC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCCN(C)C.CC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCC[NH+](C)C.Cl.
What is the InChIKey of 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride?
The InChIKey is JZEXCKKXFLLJGC-UHFFFAOYSA-O. The full InChI is InChI=1S/2C20H32N2O3.ClH/c2*1-14(2)16-8-7-9-17(15(3)4)20(16)25-19(24)11-10-18(23)21-12-13-22(5)6;/h2*7-9,14-15H,10-13H2,1-6H3,(H,21,23);1H/p+1.
What are the key properties of 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride?
2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride has a molecular weight of 734.44 g/mol, XLogP of 5.60, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 158175245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).