2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide

C16H21NO4 — CID 43472169

IUPAC2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1cc(OCCC)ccc1CO
InChIInChI=1S/C16H21NO4/c1-4-8-17-16(19)12(3)21-15-10-14(20-9-5-2)7-6-13(15)11-18/h1,6-7,10,12,18H,5,8-9,11H2,2-3H3,(H,17,19)
InChIKeyIHYGOSHZQHKJQU-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.48
Rot. Bonds8

About 2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide

2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide (PubChem CID 43472169) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide
PubChem CID43472169
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1cc(OCCC)ccc1CO
InChIInChI=1S/C16H21NO4/c1-4-8-17-16(19)12(3)21-15-10-14(20-9-5-2)7-6-13(15)11-18/h1,6-7,10,12,18H,5,8-9,11H2,2-3H3,(H,17,19)
InChIKeyIHYGOSHZQHKJQU-UHFFFAOYSA-N
XLogP1.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(hydroxymethyl)-5-methoxyphenoxy]-N-pentylpropanamide
CID 61267387
2-[2-(aminomethyl)-5-propoxyphenoxy]-N-cyclopropylpropanamide
CID 43472100
2-[2-(hydroxymethyl)-5-methoxyphenoxy]-N-(3-methylbutyl)propanamide
CID 61267766
2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-methylacetamide
CID 43472225
(2R)-2-amino-N-[[2-(difluoromethoxy)-4-propoxyphenyl]methyl]propanamide;hydrochloride
CID 119338916
2-[2-(hydroxymethyl)-5-methoxyphenoxy]-N-propan-2-ylpropanamide
CID 61267389
[2-[2-(2-methylpropoxy)ethoxy]-4-propoxyphenyl]methanol
CID 106453700
2-(2-formyl-5-propoxyphenoxy)-N-prop-2-enylpropanamide
CID 43388408
4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 79726276
2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 63320537
2-(2-ethoxy-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43112291
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 107695888

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide (CID 43472169) is 2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1cc(OCCC)ccc1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide?
The InChIKey is IHYGOSHZQHKJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-8-17-16(19)12(3)21-15-10-14(20-9-5-2)7-6-13(15)11-18/h1,6-7,10,12,18H,5,8-9,11H2,2-3H3,(H,17,19).
What are the key properties of 2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide?
2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide has a molecular weight of 291.35 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-5-propoxyphenoxy]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 43472169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).