4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide

C20H22N2O2 — CID 95191352

IUPAC4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide
SMILESC[C@@H](c1cccnc1)N(C)C(=O)c1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C20H22N2O2/c1-15(18-6-5-13-21-14-18)22(4)19(23)17-9-7-16(8-10-17)11-12-20(2,3)24/h5-10,13-15,24H,1-4H3/t15-/m0/s1
InChIKeyYWBBLSRSURQGHR-HNNXBMFYSA-N
MW322.41 g/mol
LogP3.04
Rot. Bonds3

About 4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide

4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide (PubChem CID 95191352) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide
PubChem CID95191352
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide
SMILESC[C@@H](c1cccnc1)N(C)C(=O)c1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C20H22N2O2/c1-15(18-6-5-13-21-14-18)22(4)19(23)17-9-7-16(8-10-17)11-12-20(2,3)24/h5-10,13-15,24H,1-4H3/t15-/m0/s1
InChIKeyYWBBLSRSURQGHR-HNNXBMFYSA-N
XLogP3.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 56702604
N-methyl-N-(1-pyridin-3-ylethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 60597744
4-(diethylamino)-N-methyl-N-[(1R)-1-pyridin-3-ylethyl]benzamide
CID 95195499
N-methyl-N-[(1R)-1-pyridin-3-ylethyl]-2-(trifluoromethoxy)benzamide
CID 124614857
5-chloro-N-methyl-N-(1-pyridin-3-ylethyl)furan-2-carboxamide
CID 86858321
5-chloro-2-fluoro-N-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 77080919
5-amino-N-methyl-1-propan-2-yl-N-[(1R)-1-pyridin-3-ylethyl]pyrazole-4-carboxamide
CID 154847565
4-methoxy-N-methyl-N-(1-pyridin-3-ylethyl)pyridine-2-carboxamide
CID 90649462
3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol
CID 161001235
N-methyl-5-phenoxy-N-[(1S)-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 95216320
(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide
CID 146076991
N-[1-(3-benzamidophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 46514714

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide?
The IUPAC name of 4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide (CID 95191352) is 4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide?
The canonical SMILES for 4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide is C[C@@H](c1cccnc1)N(C)C(=O)c1ccc(C#CC(C)(C)O)cc1.
What is the InChIKey of 4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide?
The InChIKey is YWBBLSRSURQGHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-15(18-6-5-13-21-14-18)22(4)19(23)17-9-7-16(8-10-17)11-12-20(2,3)24/h5-10,13-15,24H,1-4H3/t15-/m0/s1.
What are the key properties of 4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide?
4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide has a molecular weight of 322.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbut-1-ynyl)-N-methyl-N-[(1S)-1-pyridin-3-ylethyl]benzamide is sourced from PubChem (CID 95191352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).