4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride

C24H44FNO4 — CID 176553155

IUPAC4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride
SMILESCC.CC.CC(c1ccc(C(=O)N(CCO)CCO)cc1)C(C)(C)C.CCC(=O)F
InChIInChI=1S/C17H27NO3.C3H5FO.2C2H6/c1-13(17(2,3)4)14-5-7-15(8-6-14)16(21)18(9-11-19)10-12-20;1-2-3(4)5;2*1-2/h5-8,13,19-20H,9-12H2,1-4H3;2H2,1H3;2*1-2H3
InChIKeyIBIRKNUBEVOTNM-UHFFFAOYSA-N
MW429.62 g/mol
LogP5.21
Rot. Bonds7

About 4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride

4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride (PubChem CID 176553155) has the molecular formula C24H44FNO4 and a molecular weight of 429.62 g/mol. Its IUPAC name is 4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride.

Molecular Properties

Compound Name4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride
PubChem CID176553155
Molecular FormulaC24H44FNO4
Molecular Weight429.62 g/mol
Exact Mass429.33
IUPAC Name4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride
SMILESCC.CC.CC(c1ccc(C(=O)N(CCO)CCO)cc1)C(C)(C)C.CCC(=O)F
InChIInChI=1S/C17H27NO3.C3H5FO.2C2H6/c1-13(17(2,3)4)14-5-7-15(8-6-14)16(21)18(9-11-19)10-12-20;1-2-3(4)5;2*1-2/h5-8,13,19-20H,9-12H2,1-4H3;2H2,1H3;2*1-2H3
InChIKeyIBIRKNUBEVOTNM-UHFFFAOYSA-N
XLogP5.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.62
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-hydroxyethyl)-4-(2,2,5,5-tetramethylheptan-4-yl)benzamide
CID 174314090
ethane;N-(2-hydroxyethyl)-4-methyl-N-propylbenzamide
CID 176553147
4-[4-[(1R)-1-acetamidoethyl]phenyl]-N-(2-hydroxyethyl)-N-propylbenzamide
CID 126438407
N-(2-hydroxyethyl)-4-(hydroxymethyl)-N-propylbenzamide
CID 61425097
4-amino-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60946109
4-(difluoromethoxy)-N,N-bis(2-hydroxyethyl)benzamide
CID 60653738
N,N-bis(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 61236211
4-acetamido-N,N-bis(2-hydroxyethyl)benzamide
CID 60653074
N-(2-hydroxyethyl)-N-(2-methylbutyl)benzamide
CID 141232739
N-ethyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 78858694
N,N-bis(2-hydroxyethyl)-4-(sulfanylmethyl)benzamide
CID 143150014
N-butyl-N-(2-hydroxyethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 78855791

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride?
The IUPAC name of 4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride (CID 176553155) is 4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride.
What is the SMILES notation for 4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride?
The canonical SMILES for 4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride is CC.CC.CC(c1ccc(C(=O)N(CCO)CCO)cc1)C(C)(C)C.CCC(=O)F.
What is the InChIKey of 4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride?
The InChIKey is IBIRKNUBEVOTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.C3H5FO.2C2H6/c1-13(17(2,3)4)14-5-7-15(8-6-14)16(21)18(9-11-19)10-12-20;1-2-3(4)5;2*1-2/h5-8,13,19-20H,9-12H2,1-4H3;2H2,1H3;2*1-2H3.
What are the key properties of 4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride?
4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride has a molecular weight of 429.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutan-2-yl)-N,N-bis(2-hydroxyethyl)benzamide;ethane;propanoyl fluoride is sourced from PubChem (CID 176553155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).