N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide

C17H21NO3 — CID 114826565

IUPACN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide
SMILESCc1cc(C#CCCO)ccc1NC(=O)C1COC(C)C1
InChIInChI=1S/C17H21NO3/c1-12-9-14(5-3-4-8-19)6-7-16(12)18-17(20)15-10-13(2)21-11-15/h6-7,9,13,15,19H,4,8,10-11H2,1-2H3,(H,18,20)
InChIKeyYFAJLEIWUOACKE-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.09
Rot. Bonds3

About N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide

N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide (PubChem CID 114826565) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide
PubChem CID114826565
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide
SMILESCc1cc(C#CCCO)ccc1NC(=O)C1COC(C)C1
InChIInChI=1S/C17H21NO3/c1-12-9-14(5-3-4-8-19)6-7-16(12)18-17(20)15-10-13(2)21-11-15/h6-7,9,13,15,19H,4,8,10-11H2,1-2H3,(H,18,20)
InChIKeyYFAJLEIWUOACKE-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-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 107578294
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114826581
1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea
CID 116658735
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide
CID 104671804
5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824330
N-(2-chloro-4-cyanophenyl)-5-methyloxolane-3-carboxamide
CID 102676300
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826639
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 63079979
4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114811753
1-cyclopropyl-N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]methanesulfonamide
CID 64989273
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopropanecarboxamide
CID 60804593
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114826624

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide (CID 114826565) is N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide is Cc1cc(C#CCCO)ccc1NC(=O)C1COC(C)C1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide?
The InChIKey is YFAJLEIWUOACKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-9-14(5-3-4-8-19)6-7-16(12)18-17(20)15-10-13(2)21-11-15/h6-7,9,13,15,19H,4,8,10-11H2,1-2H3,(H,18,20).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide?
N-[4-(4-hydroxybut-1-ynyl)-2-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-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 114826565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).