3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

C21H28N4O2 — CID 94612882

IUPAC3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
SMILESCc1ccccc1NC(=O)CC(=O)N1CCCC[C@@H]1CCn1ccnc1C
InChIInChI=1S/C21H28N4O2/c1-16-7-3-4-9-19(16)23-20(26)15-21(27)25-12-6-5-8-18(25)10-13-24-14-11-22-17(24)2/h3-4,7,9,11,14,18H,5-6,8,10,12-13,15H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyJBGVXXGLOGYDDP-GOSISDBHSA-N
MW368.48 g/mol
LogP3.30
Rot. Bonds6

About 3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide (PubChem CID 94612882) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
PubChem CID94612882
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
SMILESCc1ccccc1NC(=O)CC(=O)N1CCCC[C@@H]1CCn1ccnc1C
InChIInChI=1S/C21H28N4O2/c1-16-7-3-4-9-19(16)23-20(26)15-21(27)25-12-6-5-8-18(25)10-13-24-14-11-22-17(24)2/h3-4,7,9,11,14,18H,5-6,8,10,12-13,15H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyJBGVXXGLOGYDDP-GOSISDBHSA-N
XLogP3.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-2-[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]acetamide
CID 91832346
(2S)-2-[2-(2-methylimidazol-1-yl)ethyl]-N-(2-phenoxyethyl)piperidine-1-carboxamide
CID 126448080
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone
CID 96579454
[(2S)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-(1-methylindol-3-yl)methanone
CID 96573836
(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]-N-(thiadiazol-5-yl)piperidine-1-carboxamide
CID 125162917
(2S)-N-[3-(2-fluorophenyl)propyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
CID 125444012
3-(4-chloropyrazol-1-yl)-1-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]propan-1-one
CID 125174346
2-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 124842082
1H-indol-6-yl-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methanone
CID 96572403
[3-(difluoromethoxy)phenyl]-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methanone
CID 96574821
[3-(difluoromethoxy)phenyl]-[(2S)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methanone
CID 96574820
(2S)-2-[2-(2-methylimidazol-1-yl)ethyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
CID 97281863

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide?
The IUPAC name of 3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide (CID 94612882) is 3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide is Cc1ccccc1NC(=O)CC(=O)N1CCCC[C@@H]1CCn1ccnc1C.
What is the InChIKey of 3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide?
The InChIKey is JBGVXXGLOGYDDP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-7-3-4-9-19(16)23-20(26)15-21(27)25-12-6-5-8-18(25)10-13-24-14-11-22-17(24)2/h3-4,7,9,11,14,18H,5-6,8,10,12-13,15H2,1-2H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide?
3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide has a molecular weight of 368.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 94612882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).