N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide

C17H27NO4 — CID 118552944

IUPACN-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide
SMILESCOc1cc(OCCCC(=O)NCC(C)(C)C)ccc1CO
InChIInChI=1S/C17H27NO4/c1-17(2,3)12-18-16(20)6-5-9-22-14-8-7-13(11-19)15(10-14)21-4/h7-8,10,19H,5-6,9,11-12H2,1-4H3,(H,18,20)
InChIKeyBFZNYJQQTWKAFD-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.51
Rot. Bonds8

About N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide

N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide (PubChem CID 118552944) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide
PubChem CID118552944
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC NameN-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide
SMILESCOc1cc(OCCCC(=O)NCC(C)(C)C)ccc1CO
InChIInChI=1S/C17H27NO4/c1-17(2,3)12-18-16(20)6-5-9-22-14-8-7-13(11-19)15(10-14)21-4/h7-8,10,19H,5-6,9,11-12H2,1-4H3,(H,18,20)
InChIKeyBFZNYJQQTWKAFD-UHFFFAOYSA-N
XLogP2.51
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
N-(2-amino-2-methylpropyl)-4-(4-methoxyphenoxy)butanamide
CID 119625857
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-phenoxybutanamide
CID 110601484
4-[4-[[2-aminoethyl(methyl)amino]methyl]-3-methoxyphenoxy]-N-ethylbutanamide
CID 59222872
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
N-(2-amino-2-methylpropyl)-4-(4-tert-butylphenoxy)butanamide
CID 119626635
N-[(2,4-dimethoxyphenyl)methyl]-5-oxohexanamide
CID 71443665
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
2-(2,4-dimethoxyphenyl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 46448861
N-ethyl-4-(4-methoxyphenoxy)butanamide
CID 21173657
N-(2,3-dihydroxy-2-methylpropyl)-4-phenoxybutanamide
CID 66168988
2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-methylacetamide
CID 43472225

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide?
The IUPAC name of N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide (CID 118552944) is N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide is COc1cc(OCCCC(=O)NCC(C)(C)C)ccc1CO.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide?
The InChIKey is BFZNYJQQTWKAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-17(2,3)12-18-16(20)6-5-9-22-14-8-7-13(11-19)15(10-14)21-4/h7-8,10,19H,5-6,9,11-12H2,1-4H3,(H,18,20).
What are the key properties of N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide?
N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide has a molecular weight of 309.41 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide is sourced from PubChem (CID 118552944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).