N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide

C17H21NO3 — CID 107578294

IUPACN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
SMILESCc1cc(C#CCCO)cc(NC(=O)C2COC(C)C2)c1
InChIInChI=1S/C17H21NO3/c1-12-7-14(5-3-4-6-19)10-16(8-12)18-17(20)15-9-13(2)21-11-15/h7-8,10,13,15,19H,4,6,9,11H2,1-2H3,(H,18,20)
InChIKeyFOIFMQWXSSLYNQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.09
Rot. Bonds3

About N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide

N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide (PubChem CID 107578294) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
PubChem CID107578294
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
SMILESCc1cc(C#CCCO)cc(NC(=O)C2COC(C)C2)c1
InChIInChI=1S/C17H21NO3/c1-12-7-14(5-3-4-6-19)10-16(8-12)18-17(20)15-9-13(2)21-11-15/h7-8,10,13,15,19H,4,6,9,11H2,1-2H3,(H,18,20)
InChIKeyFOIFMQWXSSLYNQ-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826565
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
CID 107578948
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114826581
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide
CID 107578185
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxolane-2-carboxamide
CID 107577719
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 107578019
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 107578159
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
CID 107578525
3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824546
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826630

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide?
The IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide (CID 107578294) is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide is Cc1cc(C#CCCO)cc(NC(=O)C2COC(C)C2)c1.
What is the InChIKey of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide?
The InChIKey is FOIFMQWXSSLYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-7-14(5-3-4-6-19)10-16(8-12)18-17(20)15-9-13(2)21-11-15/h7-8,10,13,15,19H,4,6,9,11H2,1-2H3,(H,18,20).
What are the key properties of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide?
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.09, 3 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)-5-methylphenyl]-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 107578294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).