1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone

C21H38N2O — CID 162766934

IUPAC1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone
SMILESCC(C)C#CC1CCN(C(=O)CNC(C)(C)C(C)(C)C(C)C)CC1
InChIInChI=1S/C21H38N2O/c1-16(2)9-10-18-11-13-23(14-12-18)19(24)15-22-21(7,8)20(5,6)17(3)4/h16-18,22H,11-15H2,1-8H3
InChIKeyFMRIDLDCNTTYJH-UHFFFAOYSA-N
MW334.55 g/mol
LogP3.93
Rot. Bonds5

About 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone

1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone (PubChem CID 162766934) has the molecular formula C21H38N2O and a molecular weight of 334.55 g/mol. Its IUPAC name is 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone
PubChem CID162766934
Molecular FormulaC21H38N2O
Molecular Weight334.55 g/mol
Exact Mass334.30
IUPAC Name1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone
SMILESCC(C)C#CC1CCN(C(=O)CNC(C)(C)C(C)(C)C(C)C)CC1
InChIInChI=1S/C21H38N2O/c1-16(2)9-10-18-11-13-23(14-12-18)19(24)15-22-21(7,8)20(5,6)17(3)4/h16-18,22H,11-15H2,1-8H3
InChIKeyFMRIDLDCNTTYJH-UHFFFAOYSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone with MolForge

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Related Compounds

3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride
CID 155740588
5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one
CID 167387201
3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one
CID 167366052
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]propanamide
CID 155582693
2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane
CID 156653139
1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid
CID 103252086
1-(4-prop-1-ynylpiperidin-1-yl)propan-1-one
CID 156754328
2-(tert-butylamino)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112625258
1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]acetyl]piperidine-4-carboxylic acid
CID 103261509
N-[1-[2-(tert-butylamino)acetyl]piperidin-4-yl]cyclopropanecarboxamide
CID 112730369
1-(4-acetylpiperazin-1-yl)-2-(tert-butylamino)ethanone
CID 78972991
1-(4-tert-butylpiperidin-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 119762682

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone?
The IUPAC name of 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone (CID 162766934) is 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone.
What is the SMILES notation for 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone?
The canonical SMILES for 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone is CC(C)C#CC1CCN(C(=O)CNC(C)(C)C(C)(C)C(C)C)CC1.
What is the InChIKey of 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone?
The InChIKey is FMRIDLDCNTTYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O/c1-16(2)9-10-18-11-13-23(14-12-18)19(24)15-22-21(7,8)20(5,6)17(3)4/h16-18,22H,11-15H2,1-8H3.
What are the key properties of 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone?
1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone has a molecular weight of 334.55 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone is sourced from PubChem (CID 162766934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).