N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide

C14H16ClNO3 — CID 107940393

IUPACN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide
SMILESCCCOCC(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H16ClNO3/c1-2-8-19-10-14(18)16-13-6-5-12(15)9-11(13)4-3-7-17/h5-6,9,17H,2,7-8,10H2,1H3,(H,16,18)
InChIKeyVHBKCLDJUDIBNR-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.05
Rot. Bonds5

About N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide (PubChem CID 107940393) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide
PubChem CID107940393
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide
SMILESCCCOCC(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H16ClNO3/c1-2-8-19-10-14(18)16-13-6-5-12(15)9-11(13)4-3-7-17/h5-6,9,17H,2,7-8,10H2,1H3,(H,16,18)
InChIKeyVHBKCLDJUDIBNR-UHFFFAOYSA-N
XLogP2.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.05
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

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103209921
N-[2-(4-hydroxybut-1-ynyl)phenyl]-2-propoxyacetamide
CID 107940347
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 81263961
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-propoxyacetamide
CID 107940414
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyacetamide
CID 81270719
N-(2,4-dichlorophenyl)-2-(2-hydroxyethoxy)acetamide
CID 110678359
N-(4-amino-2-cyanophenyl)-2-propoxyacetamide
CID 107937420
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-pyridin-2-ylacetamide
CID 81260163
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81252736
2-ethoxy-N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 104780485

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide?
The IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide (CID 107940393) is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide.
What is the SMILES notation for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide?
The canonical SMILES for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide is CCCOCC(=O)Nc1ccc(Cl)cc1C#CCO.
What is the InChIKey of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide?
The InChIKey is VHBKCLDJUDIBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-2-8-19-10-14(18)16-13-6-5-12(15)9-11(13)4-3-7-17/h5-6,9,17H,2,7-8,10H2,1H3,(H,16,18).
What are the key properties of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide?
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide has a molecular weight of 281.74 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide is sourced from PubChem (CID 107940393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).