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

C14H16ClNO3 — CID 81263304

IUPACN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
SMILESCOCCCC(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H16ClNO3/c1-19-9-3-5-14(18)16-13-7-6-12(15)10-11(13)4-2-8-17/h6-7,10,17H,3,5,8-9H2,1H3,(H,16,18)
InChIKeyRSKGYLBHJREEGF-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.05
Rot. Bonds5

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

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide (PubChem CID 81263304) 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]-4-methoxybutanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
PubChem CID81263304
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
SMILESCOCCCC(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H16ClNO3/c1-19-9-3-5-14(18)16-13-7-6-12(15)10-11(13)4-2-8-17/h6-7,10,17H,3,5,8-9H2,1H3,(H,16,18)
InChIKeyRSKGYLBHJREEGF-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]-2-propoxyacetamide
CID 107940393
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103209921
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 81263961
N-(2-chloro-4-methoxyphenyl)-4-methoxybutanamide
CID 86858023
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81252736
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
CID 81259426
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide
CID 103021993
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81259853
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
CID 81262734
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylfuran-3-carboxamide
CID 81263552

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide?
The IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide (CID 81263304) is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide.
What is the SMILES notation for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide?
The canonical SMILES for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide is COCCCC(=O)Nc1ccc(Cl)cc1C#CCO.
What is the InChIKey of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide?
The InChIKey is RSKGYLBHJREEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-19-9-3-5-14(18)16-13-7-6-12(15)10-11(13)4-2-8-17/h6-7,10,17H,3,5,8-9H2,1H3,(H,16,18).
What are the key properties of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide?
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide 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]-4-methoxybutanamide is sourced from PubChem (CID 81263304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).