N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide

C16H16N2O3 — CID 60804766

IUPACN-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnoc2C)ccc1C#CCCO
InChIInChI=1S/C16H16N2O3/c1-11-9-14(7-6-13(11)5-3-4-8-19)18-16(20)15-10-17-21-12(15)2/h6-7,9-10,19H,4,8H2,1-2H3,(H,18,20)
InChIKeyZFSKJWAGNOGVOC-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.28
Rot. Bonds3

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

N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 60804766) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID60804766
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnoc2C)ccc1C#CCCO
InChIInChI=1S/C16H16N2O3/c1-11-9-14(7-6-13(11)5-3-4-8-19)18-16(20)15-10-17-21-12(15)2/h6-7,9-10,19H,4,8H2,1-2H3,(H,18,20)
InChIKeyZFSKJWAGNOGVOC-UHFFFAOYSA-N
XLogP2.28
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 63334167
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 60805127
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-3-methoxypropanamide
CID 62590421
2-chloro-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 106688725
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-methylbenzamide
CID 60804519
N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 19439747
1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea
CID 60814559
N-(3-chloro-4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 64788102
N-(4-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 850525
N-[4-[(2-aminoacetyl)amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 15871088
5-(113C)methyl-N-[4-(trifluoromethyl)phenyl]-(4,5-13C2)1,2-oxazole-4-carboxamide
CID 10869480
2-chloro-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 19439718

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 60804766) is N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1cc(NC(=O)c2cnoc2C)ccc1C#CCCO.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is ZFSKJWAGNOGVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-9-14(7-6-13(11)5-3-4-8-19)18-16(20)15-10-17-21-12(15)2/h6-7,9-10,19H,4,8H2,1-2H3,(H,18,20).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 284.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 60804766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).