2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane

C21H42N2O — CID 156653139

IUPAC2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane
SMILESCC.CC.CC#CC1CCN(C(=O)CNC(C)CC(C)(C)C)CC1
InChIInChI=1S/C17H30N2O.2C2H6/c1-6-7-15-8-10-19(11-9-15)16(20)13-18-14(2)12-17(3,4)5;2*1-2/h14-15,18H,8-13H2,1-5H3;2*1-2H3
InChIKeyOAQXKSDBSFTMII-UHFFFAOYSA-N
MW338.58 g/mol
LogP4.72
Rot. Bonds4

About 2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane

2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane (PubChem CID 156653139) has the molecular formula C21H42N2O and a molecular weight of 338.58 g/mol. Its IUPAC name is 2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane.

Molecular Properties

Compound Name2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane
PubChem CID156653139
Molecular FormulaC21H42N2O
Molecular Weight338.58 g/mol
Exact Mass338.33
IUPAC Name2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane
SMILESCC.CC.CC#CC1CCN(C(=O)CNC(C)CC(C)(C)C)CC1
InChIInChI=1S/C17H30N2O.2C2H6/c1-6-7-15-8-10-19(11-9-15)16(20)13-18-14(2)12-17(3,4)5;2*1-2/h14-15,18H,8-13H2,1-5H3;2*1-2H3
InChIKeyOAQXKSDBSFTMII-UHFFFAOYSA-N
XLogP4.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-prop-1-ynylpiperidin-1-yl)propan-1-one
CID 156754328
1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone
CID 162766934
5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one
CID 167387201
1-(4-prop-1-ynylpiperidin-1-yl)prop-2-en-1-one
CID 176702191
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride
CID 155740588
2-(butan-2-ylamino)-1-(4-ethoxypiperidin-1-yl)ethanone
CID 61216682
1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 103810252
1-[2-(4-methylpent-1-yn-3-ylamino)acetyl]piperidine-4-carboxylic acid
CID 114202670
N-[1-[2-(propan-2-ylamino)acetyl]piperidin-4-yl]acetamide
CID 113402232
N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 121200657
1-[2-(butan-2-ylamino)acetyl]-N-butylpiperidine-4-carboxamide
CID 60963510
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane?
The IUPAC name of 2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane (CID 156653139) is 2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane.
What is the SMILES notation for 2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane?
The canonical SMILES for 2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane is CC.CC.CC#CC1CCN(C(=O)CNC(C)CC(C)(C)C)CC1.
What is the InChIKey of 2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane?
The InChIKey is OAQXKSDBSFTMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O.2C2H6/c1-6-7-15-8-10-19(11-9-15)16(20)13-18-14(2)12-17(3,4)5;2*1-2/h14-15,18H,8-13H2,1-5H3;2*1-2H3.
What are the key properties of 2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane?
2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane has a molecular weight of 338.58 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentan-2-ylamino)-1-(4-prop-1-ynylpiperidin-1-yl)ethanone;ethane is sourced from PubChem (CID 156653139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).