(2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide

C22H28N3O2+ — CID 11920718

IUPAC(2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+]2CCCC[C@@H]2C(N)=O)c1
InChIInChI=1S/C22H27N3O2/c1-15-11-12-16(2)18(14-15)24-22(27)20(17-8-4-3-5-9-17)25-13-7-6-10-19(25)21(23)26/h3-5,8-9,11-12,14,19-20H,6-7,10,13H2,1-2H3,(H2,23,26)(H,24,27)/p+1/t19-,20-/m1/s1
InChIKeyDMDPJYXQJNZCPK-WOJBJXKFSA-O
MW366.49 g/mol
LogP1.91
Rot. Bonds5

About (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide

(2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide (PubChem CID 11920718) has the molecular formula C22H28N3O2+ and a molecular weight of 366.49 g/mol. Its IUPAC name is (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide
PubChem CID11920718
Molecular FormulaC22H28N3O2+
Molecular Weight366.49 g/mol
Exact Mass366.22
IUPAC Name(2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+]2CCCC[C@@H]2C(N)=O)c1
InChIInChI=1S/C22H27N3O2/c1-15-11-12-16(2)18(14-15)24-22(27)20(17-8-4-3-5-9-17)25-13-7-6-10-19(25)21(23)26/h3-5,8-9,11-12,14,19-20H,6-7,10,13H2,1-2H3,(H2,23,26)(H,24,27)/p+1/t19-,20-/m1/s1
InChIKeyDMDPJYXQJNZCPK-WOJBJXKFSA-O
XLogP1.91
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide with MolForge

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Related Compounds

(3S)-1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide
CID 9116499
(2R)-N-(2,5-dimethylphenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-2-phenylacetamide
CID 8010689
1-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443498
(2R)-N-(2,5-dimethylphenyl)-2-(4-methylanilino)-2-phenylacetamide
CID 7778075
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248578
2-amino-N-(2,5-dimethylphenyl)-2-(oxan-4-yl)acetamide
CID 120782547
trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921020
(2S)-N-(2,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-phenylacetamide
CID 8009326
N-(2,5-dimethylphenyl)-2-phenyl-2-(propylamino)acetamide
CID 4781429
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]azanium
CID 8773835
(2S)-2-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 8773904

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide?
The IUPAC name of (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide (CID 11920718) is (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide.
What is the SMILES notation for (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide?
The canonical SMILES for (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide is Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+]2CCCC[C@@H]2C(N)=O)c1.
What is the InChIKey of (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide?
The InChIKey is DMDPJYXQJNZCPK-WOJBJXKFSA-O. The full InChI is InChI=1S/C22H27N3O2/c1-15-11-12-16(2)18(14-15)24-22(27)20(17-8-4-3-5-9-17)25-13-7-6-10-19(25)21(23)26/h3-5,8-9,11-12,14,19-20H,6-7,10,13H2,1-2H3,(H2,23,26)(H,24,27)/p+1/t19-,20-/m1/s1.
What are the key properties of (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide?
(2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-2-carboxamide is sourced from PubChem (CID 11920718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).