4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

C12H25NO4 — CID 123335095

IUPAC4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
SMILESCC(C)(COC(C)(C)O)CC(=O)NCCCO
InChIInChI=1S/C12H25NO4/c1-11(2,9-17-12(3,4)16)8-10(15)13-6-5-7-14/h14,16H,5-9H2,1-4H3,(H,13,15)
InChIKeyPUUWOTKZDFZNHI-UHFFFAOYSA-N
MW247.33 g/mol
LogP0.65
Rot. Bonds8

About 4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide (PubChem CID 123335095) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
PubChem CID123335095
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
SMILESCC(C)(COC(C)(C)O)CC(=O)NCCCO
InChIInChI=1S/C12H25NO4/c1-11(2,9-17-12(3,4)16)8-10(15)13-6-5-7-14/h14,16H,5-9H2,1-4H3,(H,13,15)
InChIKeyPUUWOTKZDFZNHI-UHFFFAOYSA-N
XLogP0.65
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 106843199
3-amino-N-(5-hydroxypentyl)-3-methylbutanamide
CID 107317591
4-(4-hydroxybutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 106840413
3-amino-N-(6-hydroxyhexyl)-3-methylbutanamide
CID 107842436
5-[3-(dimethylamino)propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 55157683
N-(3-methoxypropyl)-3,3-dimethylpentanamide
CID 130272308
N-(2-aminoethyl)-5-hydroxy-3,3-dimethylpentanamide
CID 57198564
ethane;N-(3-hydroxypropyl)-2,2-dimethylpropanamide
CID 144592534
2-ethoxy-N-(3-hydroxypropyl)acetamide
CID 43419254
ethane;N-(3-hydroxypropyl)-5,5-dimethylhexanamide;molecular hydrogen
CID 166490079
N-(3-hydroxypropyl)-2-(methylamino)acetamide;hydrochloride
CID 56832092
5-(3-ethenoxypropylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62932848

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
The IUPAC name of 4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide (CID 123335095) is 4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide.
What is the SMILES notation for 4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
The canonical SMILES for 4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide is CC(C)(COC(C)(C)O)CC(=O)NCCCO.
What is the InChIKey of 4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
The InChIKey is PUUWOTKZDFZNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-11(2,9-17-12(3,4)16)8-10(15)13-6-5-7-14/h14,16H,5-9H2,1-4H3,(H,13,15).
What are the key properties of 4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide has a molecular weight of 247.33 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yloxy)-N-(3-hydroxypropyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 123335095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).