N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride

C26H42ClN3O4 — CID 24848052

IUPACN-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.CNC[C@H](O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C17H28N2O.C9H13NO3.ClH/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5;1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h9-11,15H,6-8,12H2,1-5H3,(H,18,20);2-4,9-13H,5H2,1H3;1H/t;9-;/m.0./s1
InChIKeyDBIOIWAVQRFRFA-QKWFRNNBSA-N
MW496.09 g/mol
LogP4.52
Rot. Bonds10

About N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride

N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 24848052) has the molecular formula C26H42ClN3O4 and a molecular weight of 496.09 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride
PubChem CID24848052
Molecular FormulaC26H42ClN3O4
Molecular Weight496.09 g/mol
Exact Mass495.29
IUPAC NameN-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride
SMILESCCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.CNC[C@H](O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C17H28N2O.C9H13NO3.ClH/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5;1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h9-11,15H,6-8,12H2,1-5H3,(H,18,20);2-4,9-13H,5H2,1H3;1H/t;9-;/m.0./s1
InChIKeyDBIOIWAVQRFRFA-QKWFRNNBSA-N
XLogP4.52
TPSA105.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.09
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;methanesulfonic acid
CID 75989741
2-[butyl(ethyl)amino]-N-(2,6-dimethylphenyl)butanamide;ethane
CID 145255020
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
2-(diethylamino)-N-(2,6-dimethylphenyl)pentanamide
CID 3048765
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
CID 174867789
(2S)-2-(diethylamino)-N-(2,6-dimethylphenyl)propanamide
CID 7044016
N-[[3-[5-(2,6-dimethylanilino)-4-[ethyl(propyl)amino]-5-oxopentoxy]-4-hydroxyphenyl]methyl]nonanamide
CID 24768772
1-(2,6-dimethylphenyl)-3-[ethyl(propyl)amino]pentan-2-one
CID 157438997
3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 16745125

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride (CID 24848052) is N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride is CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.CNC[C@H](O)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is DBIOIWAVQRFRFA-QKWFRNNBSA-N. The full InChI is InChI=1S/C17H28N2O.C9H13NO3.ClH/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5;1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h9-11,15H,6-8,12H2,1-5H3,(H,18,20);2-4,9-13H,5H2,1H3;1H/t;9-;/m.0./s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride?
N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 496.09 g/mol, XLogP of 4.52, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 24848052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).