N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide

C21H22N2O4 — CID 131961335

IUPACN-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide
SMILESO=C(c1cccc2[nH]c(=O)oc12)N(Cc1ccccc1)CC1CCOCC1
InChIInChI=1S/C21H22N2O4/c24-20(17-7-4-8-18-19(17)27-21(25)22-18)23(13-15-5-2-1-3-6-15)14-16-9-11-26-12-10-16/h1-8,16H,9-14H2,(H,22,25)
InChIKeyCZZKVEXRDPOWJE-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.19
Rot. Bonds5

About N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide

N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide (PubChem CID 131961335) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide
PubChem CID131961335
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide
SMILESO=C(c1cccc2[nH]c(=O)oc12)N(Cc1ccccc1)CC1CCOCC1
InChIInChI=1S/C21H22N2O4/c24-20(17-7-4-8-18-19(17)27-21(25)22-18)23(13-15-5-2-1-3-6-15)14-16-9-11-26-12-10-16/h1-8,16H,9-14H2,(H,22,25)
InChIKeyCZZKVEXRDPOWJE-UHFFFAOYSA-N
XLogP3.19
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide?
The IUPAC name of N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide (CID 131961335) is N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide is O=C(c1cccc2[nH]c(=O)oc12)N(Cc1ccccc1)CC1CCOCC1.
What is the InChIKey of N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide?
The InChIKey is CZZKVEXRDPOWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-20(17-7-4-8-18-19(17)27-21(25)22-18)23(13-15-5-2-1-3-6-15)14-16-9-11-26-12-10-16/h1-8,16H,9-14H2,(H,22,25).
What are the key properties of N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide?
N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(oxan-4-ylmethyl)-2-oxo-3H-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 131961335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).