N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide

C17H23NO3 — CID 103021843

IUPACN-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)Nc1cc(C#CCCO)ccc1C
InChIInChI=1S/C17H23NO3/c1-13-8-9-14(7-5-6-10-19)11-15(13)18-16(20)12-17(2,3)21-4/h8-9,11,19H,6,10,12H2,1-4H3,(H,18,20)
InChIKeyVVQNPQSRFXGXNG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.48
Rot. Bonds5

About N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide

N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide (PubChem CID 103021843) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
PubChem CID103021843
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)Nc1cc(C#CCCO)ccc1C
InChIInChI=1S/C17H23NO3/c1-13-8-9-14(7-5-6-10-19)11-15(13)18-16(20)12-17(2,3)21-4/h8-9,11,19H,6,10,12H2,1-4H3,(H,18,20)
InChIKeyVVQNPQSRFXGXNG-UHFFFAOYSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.48
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-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]pentanamide
CID 60803025
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021948
2-cyclopentyl-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]acetamide
CID 60803544
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide
CID 103021873
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 81287916
N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methylfuran-2-carboxamide
CID 60802341
methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
CID 54966436
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methoxy-3-methylbutanamide
CID 103021938
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021923
2-acetamido-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 62915604
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide
CID 63832250

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide (CID 103021843) is N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide is COC(C)(C)CC(=O)Nc1cc(C#CCCO)ccc1C.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide?
The InChIKey is VVQNPQSRFXGXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-8-9-14(7-5-6-10-19)11-15(13)18-16(20)12-17(2,3)21-4/h8-9,11,19H,6,10,12H2,1-4H3,(H,18,20).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide?
N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide has a molecular weight of 289.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide is sourced from PubChem (CID 103021843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).