[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride

C21H27ClN2O4 — CID 122714596

IUPAC[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride
SMILESCc1cc(C)c(OCC(=O)OCC(C)(C)NC(=O)c2ccncc2)c(C)c1.Cl
InChIInChI=1S/C21H26N2O4.ClH/c1-14-10-15(2)19(16(3)11-14)26-12-18(24)27-13-21(4,5)23-20(25)17-6-8-22-9-7-17;/h6-11H,12-13H2,1-5H3,(H,23,25);1H
InChIKeyCRTTZPJKOGDMGD-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.56
Rot. Bonds7

About [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride

[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride (PubChem CID 122714596) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride.

Molecular Properties

Compound Name[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride
PubChem CID122714596
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride
SMILESCc1cc(C)c(OCC(=O)OCC(C)(C)NC(=O)c2ccncc2)c(C)c1.Cl
InChIInChI=1S/C21H26N2O4.ClH/c1-14-10-15(2)19(16(3)11-14)26-12-18(24)27-13-21(4,5)23-20(25)17-6-8-22-9-7-17;/h6-11H,12-13H2,1-5H3,(H,23,25);1H
InChIKeyCRTTZPJKOGDMGD-UHFFFAOYSA-N
XLogP3.56
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-methoxyphenoxy)acetate;hydrochloride
CID 122714602
[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(4-bromophenoxy)acetate
CID 122714595
2-(pyridine-3-carbonylamino)ethyl 2-(2,4,6-trimethylphenoxy)acetate
CID 2132796
4-methyl-4-(pyridine-4-carbonylamino)pentanoic acid
CID 62043256
[2-methyl-2-(pyrazine-2-carbonylamino)propyl] 2-(4-bromo-2,6-difluorophenoxy)acetate
CID 122714662
N-(1-hydroxy-2-methylpropan-2-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 43390532
4-amino-2-methyl-5-[2-methyl-2-(pyridine-4-carbonylamino)propoxy]quinoline-3-carboxylic acid
CID 56833144
N-(2-amino-2-methylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 119628968
N-(4-tert-butylphenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 7913902
2-(pyridine-4-carbonylamino)ethyl 2-(4-tert-butylphenoxy)acetate
CID 3405696
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]pyridine-4-carbohydrazide
CID 3287161
[2-(cyclooctylamino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24817967

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride?
The IUPAC name of [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride (CID 122714596) is [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride.
What is the SMILES notation for [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride?
The canonical SMILES for [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride is Cc1cc(C)c(OCC(=O)OCC(C)(C)NC(=O)c2ccncc2)c(C)c1.Cl.
What is the InChIKey of [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride?
The InChIKey is CRTTZPJKOGDMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.ClH/c1-14-10-15(2)19(16(3)11-14)26-12-18(24)27-13-21(4,5)23-20(25)17-6-8-22-9-7-17;/h6-11H,12-13H2,1-5H3,(H,23,25);1H.
What are the key properties of [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride?
[2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(pyridine-4-carbonylamino)propyl] 2-(2,4,6-trimethylphenoxy)acetate;hydrochloride is sourced from PubChem (CID 122714596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).