1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine

C20H28N4O3 — CID 119138814

IUPAC1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine
SMILESCC(C)c1ccc(CNC(C)c2nc(C3CCCCC3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O3/c1-13(2)17-10-9-15(11-18(17)24(25)26)12-21-14(3)20-22-19(23-27-20)16-7-5-4-6-8-16/h9-11,13-14,16,21H,4-8,12H2,1-3H3
InChIKeyLPJVZTLPLPGVKI-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.00
Rot. Bonds7

About 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine

1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine (PubChem CID 119138814) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine
PubChem CID119138814
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine
SMILESCC(C)c1ccc(CNC(C)c2nc(C3CCCCC3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O3/c1-13(2)17-10-9-15(11-18(17)24(25)26)12-21-14(3)20-22-19(23-27-20)16-7-5-4-6-8-16/h9-11,13-14,16,21H,4-8,12H2,1-3H3
InChIKeyLPJVZTLPLPGVKI-UHFFFAOYSA-N
XLogP5.00
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine?
The IUPAC name of 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine (CID 119138814) is 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine?
The canonical SMILES for 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine is CC(C)c1ccc(CNC(C)c2nc(C3CCCCC3)no2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine?
The InChIKey is LPJVZTLPLPGVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(2)17-10-9-15(11-18(17)24(25)26)12-21-14(3)20-22-19(23-27-20)16-7-5-4-6-8-16/h9-11,13-14,16,21H,4-8,12H2,1-3H3.
What are the key properties of 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine?
1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine has a molecular weight of 372.47 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-N-[(3-nitro-4-propan-2-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 119138814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).