3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane

C28H49N3O4 — CID 178152028

IUPAC3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane
SMILESCC.CC.CC#CCNC(=O)COCCOc1cccc(C(=O)NC(C)(C)CC(C)(C)CNC)c1
InChIInChI=1S/C24H37N3O4.2C2H6/c1-7-8-12-26-21(28)16-30-13-14-31-20-11-9-10-19(15-20)22(29)27-24(4,5)17-23(2,3)18-25-6;2*1-2/h9-11,15,25H,12-14,16-18H2,1-6H3,(H,26,28)(H,27,29);2*1-2H3
InChIKeyVJXPMHUWPJWRHY-UHFFFAOYSA-N
MW491.72 g/mol
LogP4.42
Rot. Bonds13

About 3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane

3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane (PubChem CID 178152028) has the molecular formula C28H49N3O4 and a molecular weight of 491.72 g/mol. Its IUPAC name is 3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane.

Molecular Properties

Compound Name3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane
PubChem CID178152028
Molecular FormulaC28H49N3O4
Molecular Weight491.72 g/mol
Exact Mass491.37
IUPAC Name3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane
SMILESCC.CC.CC#CCNC(=O)COCCOc1cccc(C(=O)NC(C)(C)CC(C)(C)CNC)c1
InChIInChI=1S/C24H37N3O4.2C2H6/c1-7-8-12-26-21(28)16-30-13-14-31-20-11-9-10-19(15-20)22(29)27-24(4,5)17-23(2,3)18-25-6;2*1-2/h9-11,15,25H,12-14,16-18H2,1-6H3,(H,26,28)(H,27,29);2*1-2H3
InChIKeyVJXPMHUWPJWRHY-UHFFFAOYSA-N
XLogP4.42
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.72
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 170111225
3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide
CID 153336620
CID 156744605
CID 156744605
2-[2-(3-acetylphenoxy)ethoxy]-N-[(E)-but-2-enyl]acetamide
CID 171832831
3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155242850
N-pent-3-ynyl-3-propoxybenzamide
CID 115977193
3-[[3-(2-methoxyethoxy)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249413
3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155048686
3-(2-methoxyethoxy)-N-prop-2-ynylbenzamide
CID 60567441
N-(2-amino-2-methylpropyl)-3-(3-methoxypropoxy)benzamide
CID 119626863
3-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 5204623
N-[2,2-dimethyl-3-(methylamino)propyl]-2-phenoxyacetamide
CID 115267300

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane?
The IUPAC name of 3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane (CID 178152028) is 3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane.
What is the SMILES notation for 3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane?
The canonical SMILES for 3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane is CC.CC.CC#CCNC(=O)COCCOc1cccc(C(=O)NC(C)(C)CC(C)(C)CNC)c1.
What is the InChIKey of 3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane?
The InChIKey is VJXPMHUWPJWRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4.2C2H6/c1-7-8-12-26-21(28)16-30-13-14-31-20-11-9-10-19(15-20)22(29)27-24(4,5)17-23(2,3)18-25-6;2*1-2/h9-11,15,25H,12-14,16-18H2,1-6H3,(H,26,28)(H,27,29);2*1-2H3.
What are the key properties of 3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane?
3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane has a molecular weight of 491.72 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]-N-[2,4,4-trimethyl-5-(methylamino)pentan-2-yl]benzamide;ethane is sourced from PubChem (CID 178152028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).