[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate

C23H37N2O3+ — CID 58914428

IUPAC[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCC[NH+]1CCCCC1
InChIInChI=1S/C23H36N2O3/c1-17(2)19-9-8-10-20(18(3)4)23(19)28-22(27)12-11-21(26)24-13-16-25-14-6-5-7-15-25/h8-10,17-18H,5-7,11-16H2,1-4H3,(H,24,26)/p+1
InChIKeyIKVQVEWFTIPPJY-UHFFFAOYSA-O
MW389.56 g/mol
LogP2.80
Rot. Bonds9

About [2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate

[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate (PubChem CID 58914428) has the molecular formula C23H37N2O3+ and a molecular weight of 389.56 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate
PubChem CID58914428
Molecular FormulaC23H37N2O3+
Molecular Weight389.56 g/mol
Exact Mass389.28
IUPAC Name[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCC[NH+]1CCCCC1
InChIInChI=1S/C23H36N2O3/c1-17(2)19-9-8-10-20(18(3)4)23(19)28-22(27)12-11-21(26)24-13-16-25-14-6-5-7-15-25/h8-10,17-18H,5-7,11-16H2,1-4H3,(H,24,26)/p+1
InChIKeyIKVQVEWFTIPPJY-UHFFFAOYSA-O
XLogP2.80
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid
CID 71533847
[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate
CID 11464640
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
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
[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68534032
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 3432245
N-(2-methyl-6-propan-2-ylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 2652799
[2,6-di(propan-2-yl)phenyl] pyrrolidine-1-carboxylate
CID 67493330
2,2-diphenyl-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide chloride
CID 44662856
3-methyl-N-(2-piperidin-1-ium-1-ylethyl)benzamide chloride
CID 18532138
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
2-(4-fluorophenoxy)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide
CID 4920014

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate (CID 58914428) is [2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate is CC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCC[NH+]1CCCCC1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate?
The InChIKey is IKVQVEWFTIPPJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H36N2O3/c1-17(2)19-9-8-10-20(18(3)4)23(19)28-22(27)12-11-21(26)24-13-16-25-14-6-5-7-15-25/h8-10,17-18H,5-7,11-16H2,1-4H3,(H,24,26)/p+1.
What are the key properties of [2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate?
[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate has a molecular weight of 389.56 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate is sourced from PubChem (CID 58914428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).