N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C16H18N2O3 — CID 22427619

IUPACN-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1ccc(O)c(NC(=O)c2noc3c2CC(C)CC3)c1
InChIInChI=1S/C16H18N2O3/c1-9-4-6-14-11(7-9)15(18-21-14)16(20)17-12-8-10(2)3-5-13(12)19/h3,5,8-9,19H,4,6-7H2,1-2H3,(H,17,20)
InChIKeyHKGAOXBKFZVDIL-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.07
Rot. Bonds2

About N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 22427619) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID22427619
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1ccc(O)c(NC(=O)c2noc3c2CC(C)CC3)c1
InChIInChI=1S/C16H18N2O3/c1-9-4-6-14-11(7-9)15(18-21-14)16(20)17-12-8-10(2)3-5-13(12)19/h3,5,8-9,19H,4,6-7H2,1-2H3,(H,17,20)
InChIKeyHKGAOXBKFZVDIL-UHFFFAOYSA-N
XLogP3.07
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254425
(5S)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660400
5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254466
5-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254461
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254460
(5S)-N-(4-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660402
N-[4-(diethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19581940
(5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51391918
(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056700
(5R)-5-methyl-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51388341
(5S)-5-methyl-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51388342
methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate
CID 146099739

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 22427619) is N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cc1ccc(O)c(NC(=O)c2noc3c2CC(C)CC3)c1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is HKGAOXBKFZVDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9-4-6-14-11(7-9)15(18-21-14)16(20)17-12-8-10(2)3-5-13(12)19/h3,5,8-9,19H,4,6-7H2,1-2H3,(H,17,20).
What are the key properties of N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 22427619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).