N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide

C17H21NO3 — CID 62214635

IUPACN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCCO2)c(C#CCCO)c1
InChIInChI=1S/C17H21NO3/c1-13-8-9-15(14(12-13)6-2-4-10-19)18-17(20)16-7-3-5-11-21-16/h8-9,12,16,19H,3-5,7,10-11H2,1H3,(H,18,20)
InChIKeyCZYIQBNYSMDNCP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.24
Rot. Bonds3

About N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide

N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide (PubChem CID 62214635) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide
PubChem CID62214635
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCCO2)c(C#CCCO)c1
InChIInChI=1S/C17H21NO3/c1-13-8-9-15(14(12-13)6-2-4-10-19)18-17(20)16-7-3-5-11-21-16/h8-9,12,16,19H,3-5,7,10-11H2,1H3,(H,18,20)
InChIKeyCZYIQBNYSMDNCP-UHFFFAOYSA-N
XLogP2.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.24
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-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]oxolane-2-carboxamide
CID 81264318
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopropanecarboxamide
CID 60804593
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide
CID 82747691
(2S)-N-[4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7926588
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]cyclopropanecarboxamide
CID 82767048
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
CID 55025099
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxane-2-carboxamide
CID 102821119
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]oxolane-3-carboxamide
CID 82766198
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide
CID 81331233
N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide
CID 62212658
3-cyclopentyl-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propanamide
CID 60803312
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 60815059

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide?
The IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide (CID 62214635) is N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide?
The canonical SMILES for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide is Cc1ccc(NC(=O)C2CCCCO2)c(C#CCCO)c1.
What is the InChIKey of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide?
The InChIKey is CZYIQBNYSMDNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-8-9-15(14(12-13)6-2-4-10-19)18-17(20)16-7-3-5-11-21-16/h8-9,12,16,19H,3-5,7,10-11H2,1H3,(H,18,20).
What are the key properties of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide?
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide is sourced from PubChem (CID 62214635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).