1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid

C20H30N2O3 — CID 154845582

IUPAC1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C)C)c(NC(=O)CN2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C20H30N2O3/c1-13(2)15-7-8-17(14(3)4)18(10-15)21-19(23)12-22-9-5-6-16(11-22)20(24)25/h7-8,10,13-14,16H,5-6,9,11-12H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyBDPXICOTWOYTIG-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.67
Rot. Bonds6

About 1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid

1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid (PubChem CID 154845582) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid
PubChem CID154845582
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C)C)c(NC(=O)CN2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C20H30N2O3/c1-13(2)15-7-8-17(14(3)4)18(10-15)21-19(23)12-22-9-5-6-16(11-22)20(24)25/h7-8,10,13-14,16H,5-6,9,11-12H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyBDPXICOTWOYTIG-UHFFFAOYSA-N
XLogP3.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidine-3-carboxamide
CID 9305645
1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026228
ethyl (3S)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidine-3-carboxylate
CID 8532875
(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 125147582
(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 124693934
(3S)-1-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 39247341
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
1-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43440705
2-(3-methylpiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 22197766
1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 43385895
1-[2-(2-acetylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63031856
1-[2-(4-carbamoylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026144

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid (CID 154845582) is 1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid is CC(C)c1ccc(C(C)C)c(NC(=O)CN2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid?
The InChIKey is BDPXICOTWOYTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-13(2)15-7-8-17(14(3)4)18(10-15)21-19(23)12-22-9-5-6-16(11-22)20(24)25/h7-8,10,13-14,16H,5-6,9,11-12H2,1-4H3,(H,21,23)(H,24,25).
What are the key properties of 1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid?
1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 154845582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).