N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide

C17H23NO3 — CID 62717535

IUPACN-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide
SMILESCCCOCCC(=O)NCc1ccc(C#CCCO)cc1
InChIInChI=1S/C17H23NO3/c1-2-12-21-13-10-17(20)18-14-16-8-6-15(7-9-16)5-3-4-11-19/h6-9,19H,2,4,10-14H2,1H3,(H,18,20)
InChIKeyHRDODBUTRCZPPQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.85
Rot. Bonds8

About N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide

N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide (PubChem CID 62717535) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide.

Molecular Properties

Compound NameN-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide
PubChem CID62717535
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide
SMILESCCCOCCC(=O)NCc1ccc(C#CCCO)cc1
InChIInChI=1S/C17H23NO3/c1-2-12-21-13-10-17(20)18-14-16-8-6-15(7-9-16)5-3-4-11-19/h6-9,19H,2,4,10-14H2,1H3,(H,18,20)
InChIKeyHRDODBUTRCZPPQ-UHFFFAOYSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea
CID 54966584
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropanamide
CID 62590800
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate
CID 112738645
N-[1-[4-(3-aminoprop-1-ynyl)phenyl]ethyl]-3-propoxypropanamide
CID 62715999
4-[4-(2-ethoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 54970249
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121252
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-propoxyacetamide
CID 107940359
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3-propoxypropanamide
CID 62715820
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-4-carboxamide
CID 79157114
N-[(4-ethylphenyl)methyl]butanamide
CID 110779517
N-ethyl-3-[2-(2-propoxyethoxy)ethoxy]propanamide
CID 144855445

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide?
The IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide (CID 62717535) is N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide.
What is the SMILES notation for N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide?
The canonical SMILES for N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide is CCCOCCC(=O)NCc1ccc(C#CCCO)cc1.
What is the InChIKey of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide?
The InChIKey is HRDODBUTRCZPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-12-21-13-10-17(20)18-14-16-8-6-15(7-9-16)5-3-4-11-19/h6-9,19H,2,4,10-14H2,1H3,(H,18,20).
What are the key properties of N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide?
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide has a molecular weight of 289.38 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide is sourced from PubChem (CID 62717535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).