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

C14H17NO3 — CID 62590238

IUPACN-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C14H17NO3/c1-18-10-8-14(17)15-13-7-4-6-12(11-13)5-2-3-9-16/h4,6-7,11,16H,3,8-10H2,1H3,(H,15,17)
InChIKeyVJYRACLCYKBACE-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.40
Rot. Bonds5

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

N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide (PubChem CID 62590238) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
PubChem CID62590238
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC NameN-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C14H17NO3/c1-18-10-8-14(17)15-13-7-4-6-12(11-13)5-2-3-9-16/h4,6-7,11,16H,3,8-10H2,1H3,(H,15,17)
InChIKeyVJYRACLCYKBACE-UHFFFAOYSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60804224
2-ethoxy-N-[3-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60803360
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-3-methoxypropanamide
CID 62590421
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
CID 60814393
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 62588428
phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 60813714
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-thiophen-3-ylacetamide
CID 60803359
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60804759
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
CID 79975769

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide?
The IUPAC name of N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide (CID 62590238) is N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide.
What is the SMILES notation for N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide?
The canonical SMILES for N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide is COCCC(=O)Nc1cccc(C#CCCO)c1.
What is the InChIKey of N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide?
The InChIKey is VJYRACLCYKBACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-18-10-8-14(17)15-13-7-4-6-12(11-13)5-2-3-9-16/h4,6-7,11,16H,3,8-10H2,1H3,(H,15,17).
What are the key properties of N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide?
N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide has a molecular weight of 247.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide is sourced from PubChem (CID 62590238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).