N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide

C17H27NO5 — CID 91169245

IUPACN-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(C(O)O)c(OCOC(C)C)c1
InChIInChI=1S/C17H27NO5/c1-6-17(4,5)16(21)18-12-7-8-13(15(19)20)14(9-12)23-10-22-11(2)3/h7-9,11,15,19-20H,6,10H2,1-5H3,(H,18,21)
InChIKeyJKOSEBBILXATEB-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.81
Rot. Bonds8

About N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide

N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide (PubChem CID 91169245) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide
PubChem CID91169245
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC NameN-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(C(O)O)c(OCOC(C)C)c1
InChIInChI=1S/C17H27NO5/c1-6-17(4,5)16(21)18-12-7-8-13(15(19)20)14(9-12)23-10-22-11(2)3/h7-9,11,15,19-20H,6,10H2,1-5H3,(H,18,21)
InChIKeyJKOSEBBILXATEB-UHFFFAOYSA-N
XLogP2.81
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-formylphenyl)-2,2-dimethylbutanamide
CID 89484843
N-(3-methoxy-4-sulfamoylphenyl)-2,2-dimethylbutanamide
CID 62677873
N-[4-[hydroxy(methoxy)methyl]phenyl]-2,2-dimethylbutanamide
CID 66908403
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide
CID 89162909
2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
CID 59104816
N-[3-(aminomethyl)-4-fluorophenyl]-2,2-dimethylbutanamide
CID 62677434
N-[4-[3-(ethoxymethoxy)propoxymethoxy]-3-sulfamoylphenyl]-2,2-dimethylbutanamide
CID 20793594
2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985
4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid
CID 55102860
N-(3-bromophenyl)-2,2-dimethylbutanamide
CID 670009
3-amino-N-(3-chloro-4-ethoxyphenyl)-2,2-dimethylpropanamide
CID 81489227

Frequently Asked Questions

What is the IUPAC name of N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide (CID 91169245) is N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1ccc(C(O)O)c(OCOC(C)C)c1.
What is the InChIKey of N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide?
The InChIKey is JKOSEBBILXATEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-6-17(4,5)16(21)18-12-7-8-13(15(19)20)14(9-12)23-10-22-11(2)3/h7-9,11,15,19-20H,6,10H2,1-5H3,(H,18,21).
What are the key properties of N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide?
N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide has a molecular weight of 325.41 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 91169245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).