N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

C24H30N2O3 — CID 23723715

IUPACN-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
SMILESCC(CCCC(C)(C)O)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIInChI=1S/C24H30N2O3/c1-17(8-7-15-24(2,3)28)25-23(27)19-12-13-21-20(16-19)26-22(29-21)14-11-18-9-5-4-6-10-18/h4-6,9-10,12-13,16-17,28H,7-8,11,14-15H2,1-3H3,(H,25,27)
InChIKeyXNBRKEDLFOXJNP-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.67
Rot. Bonds9

About N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 23723715) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
PubChem CID23723715
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
SMILESCC(CCCC(C)(C)O)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIInChI=1S/C24H30N2O3/c1-17(8-7-15-24(2,3)28)25-23(27)19-12-13-21-20(16-19)26-22(29-21)14-11-18-9-5-4-6-10-18/h4-6,9-10,12-13,16-17,28H,7-8,11,14-15H2,1-3H3,(H,25,27)
InChIKeyXNBRKEDLFOXJNP-UHFFFAOYSA-N
XLogP4.67
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide (CID 23723715) is N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide is CC(CCCC(C)(C)O)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1.
What is the InChIKey of N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is XNBRKEDLFOXJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-17(8-7-15-24(2,3)28)25-23(27)19-12-13-21-20(16-19)26-22(29-21)14-11-18-9-5-4-6-10-18/h4-6,9-10,12-13,16-17,28H,7-8,11,14-15H2,1-3H3,(H,25,27).
What are the key properties of N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide?
N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxy-6-methylheptan-2-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 23723715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).