4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide

C18H27NO5 — CID 178083581

IUPAC4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide
SMILESCOc1cc(CO)ccc1OCCCC(=O)NC(C)(C)CCC=O
InChIInChI=1S/C18H27NO5/c1-18(2,9-5-10-20)19-17(22)6-4-11-24-15-8-7-14(13-21)12-16(15)23-3/h7-8,10,12,21H,4-6,9,11,13H2,1-3H3,(H,19,22)
InChIKeyVTPYTSMMNUKHMI-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.22
Rot. Bonds11

About 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide

4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide (PubChem CID 178083581) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide
PubChem CID178083581
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide
SMILESCOc1cc(CO)ccc1OCCCC(=O)NC(C)(C)CCC=O
InChIInChI=1S/C18H27NO5/c1-18(2,9-5-10-20)19-17(22)6-4-11-24-15-8-7-14(13-21)12-16(15)23-3/h7-8,10,12,21H,4-6,9,11,13H2,1-3H3,(H,19,22)
InChIKeyVTPYTSMMNUKHMI-UHFFFAOYSA-N
XLogP2.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
3-(3,4-dimethoxyphenyl)-N-(2-methylpentan-2-yl)propanamide
CID 49366734
N'-acetyl-2-[4-(hydroxymethyl)-2-methoxyphenoxy]acetohydrazide
CID 3903060
5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide
CID 107743132
5-[5-(hydroxymethyl)-2-methoxyphenoxy]pentanamide
CID 114281672
[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methanol
CID 54958038
N-butyl-2-[4-(hydroxymethyl)-2-methoxyphenoxy]acetamide
CID 60627689
N-(1-amino-2-methylpropan-2-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 82354510
[4-(hydroxymethyl)-2-methoxyphenyl] formate
CID 134186869
3-(3-fluoro-4-methoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 110001057
2-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]prop-2-enoic acid
CID 107742387
[4-(2-butoxyethoxy)-3-methoxyphenyl]methanol
CID 61035977

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide?
The IUPAC name of 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide (CID 178083581) is 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide.
What is the SMILES notation for 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide?
The canonical SMILES for 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide is COc1cc(CO)ccc1OCCCC(=O)NC(C)(C)CCC=O.
What is the InChIKey of 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide?
The InChIKey is VTPYTSMMNUKHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-18(2,9-5-10-20)19-17(22)6-4-11-24-15-8-7-14(13-21)12-16(15)23-3/h7-8,10,12,21H,4-6,9,11,13H2,1-3H3,(H,19,22).
What are the key properties of 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide?
4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide has a molecular weight of 337.42 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide is sourced from PubChem (CID 178083581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).