N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine

C21H30N2O — CID 46218870

IUPACN-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine
SMILESCC(C)(C)c1ccc(-c2nc(CNC3CCCCCC3)co2)cc1
InChIInChI=1S/C21H30N2O/c1-21(2,3)17-12-10-16(11-13-17)20-23-19(15-24-20)14-22-18-8-6-4-5-7-9-18/h10-13,15,18,22H,4-9,14H2,1-3H3
InChIKeyHXPGIYFTZVFNND-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.45
Rot. Bonds4

About N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine

N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine (PubChem CID 46218870) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine
PubChem CID46218870
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine
SMILESCC(C)(C)c1ccc(-c2nc(CNC3CCCCCC3)co2)cc1
InChIInChI=1S/C21H30N2O/c1-21(2,3)17-12-10-16(11-13-17)20-23-19(15-24-20)14-22-18-8-6-4-5-7-9-18/h10-13,15,18,22H,4-9,14H2,1-3H3
InChIKeyHXPGIYFTZVFNND-UHFFFAOYSA-N
XLogP5.45
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine?
The IUPAC name of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine (CID 46218870) is N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine?
The canonical SMILES for N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine is CC(C)(C)c1ccc(-c2nc(CNC3CCCCCC3)co2)cc1.
What is the InChIKey of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine?
The InChIKey is HXPGIYFTZVFNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-21(2,3)17-12-10-16(11-13-17)20-23-19(15-24-20)14-22-18-8-6-4-5-7-9-18/h10-13,15,18,22H,4-9,14H2,1-3H3.
What are the key properties of N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine?
N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine has a molecular weight of 326.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine is sourced from PubChem (CID 46218870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).