cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium

C21H25N2O2+ — CID 9318181

IUPACcyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](Cn2c(=O)oc3ccccc32)C2CC2)cc1
InChIInChI=1S/C21H24N2O2/c1-15(2)17-9-7-16(8-10-17)13-22(18-11-12-18)14-23-19-5-3-4-6-20(19)25-21(23)24/h3-10,15,18H,11-14H2,1-2H3/p+1
InChIKeyINHVTKSOWIPXDN-UHFFFAOYSA-O
MW337.44 g/mol
LogP2.92
Rot. Bonds6

About cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium

cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 9318181) has the molecular formula C21H25N2O2+ and a molecular weight of 337.44 g/mol. Its IUPAC name is cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID9318181
Molecular FormulaC21H25N2O2+
Molecular Weight337.44 g/mol
Exact Mass337.19
IUPAC Namecyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](Cn2c(=O)oc3ccccc32)C2CC2)cc1
InChIInChI=1S/C21H24N2O2/c1-15(2)17-9-7-16(8-10-17)13-22(18-11-12-18)14-23-19-5-3-4-6-20(19)25-21(23)24/h3-10,15,18H,11-14H2,1-2H3/p+1
InChIKeyINHVTKSOWIPXDN-UHFFFAOYSA-O
XLogP2.92
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium (CID 9318181) is cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium is CC(C)c1ccc(C[NH+](Cn2c(=O)oc3ccccc32)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is INHVTKSOWIPXDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O2/c1-15(2)17-9-7-16(8-10-17)13-22(18-11-12-18)14-23-19-5-3-4-6-20(19)25-21(23)24/h3-10,15,18H,11-14H2,1-2H3/p+1.
What are the key properties of cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 337.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 9318181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).