2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid

C18H25N5O3 — CID 175349367

IUPAC2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid
SMILESCN(C)C(=O)C(c1ccccc1)N1C=CN(C2CCCCN2C(=O)O)N1
InChIInChI=1S/C18H25N5O3/c1-20(2)17(24)16(14-8-4-3-5-9-14)23-13-12-22(19-23)15-10-6-7-11-21(15)18(25)26/h3-5,8-9,12-13,15-16,19H,6-7,10-11H2,1-2H3,(H,25,26)
InChIKeyYXTCLZKJLXKRMF-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.81
Rot. Bonds4

About 2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid

2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 175349367) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid
PubChem CID175349367
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid
SMILESCN(C)C(=O)C(c1ccccc1)N1C=CN(C2CCCCN2C(=O)O)N1
InChIInChI=1S/C18H25N5O3/c1-20(2)17(24)16(14-8-4-3-5-9-14)23-13-12-22(19-23)15-10-6-7-11-21(15)18(25)26/h3-5,8-9,12-13,15-16,19H,6-7,10-11H2,1-2H3,(H,25,26)
InChIKeyYXTCLZKJLXKRMF-UHFFFAOYSA-N
XLogP1.81
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 30740688
(2R)-4-[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylic acid
CID 68913078
2-[4-(hydroxymethyl)piperidin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 110891598
1-[2-(dimethylamino)-2-oxo-1-phenylethyl]-N-propylpiperidine-4-carboxamide
CID 134046466
1-[(2S)-2-acetylpiperidin-1-yl]-2,2-diphenylethanone
CID 155052755
2-[2-(dimethylamino)phenyl]pyrrolidine-1-carboxylic acid
CID 175376413
(2R)-2-[(2R)-2-methylpiperidin-1-yl]-2-phenylacetic acid
CID 1091381
(2R)-N,N-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)-2-phenylacetamide
CID 31873332
2-amino-1-(2-methylpiperidin-1-yl)-2-phenylethanone
CID 24694891
N,N-dimethyl-2,2-diphenylacetamide
CID 19693860
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8692627
2-(2H-oxadiazol-3-yl)pyrrolidine-1-carboxylic acid
CID 130454602

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid (CID 175349367) is 2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid is CN(C)C(=O)C(c1ccccc1)N1C=CN(C2CCCCN2C(=O)O)N1.
What is the InChIKey of 2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is YXTCLZKJLXKRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-20(2)17(24)16(14-8-4-3-5-9-14)23-13-12-22(19-23)15-10-6-7-11-21(15)18(25)26/h3-5,8-9,12-13,15-16,19H,6-7,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid?
2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2H-triazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175349367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).