[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium

C24H31N4O3+ — CID 8996140

IUPAC[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
SMILESCC(C)Cc1ccc([C@H]([NH2+][C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C(C)C)cc1
InChIInChI=1S/C24H30N4O3/c1-15(2)14-18-6-8-19(9-7-18)22(16(3)4)25-17(5)23-26-27-24(31-23)20-10-12-21(13-11-20)28(29)30/h6-13,15-17,22,25H,14H2,1-5H3/p+1/t17-,22+/m0/s1
InChIKeyMPZUNLQABXUWBS-HTAPYJJXSA-O
MW423.54 g/mol
LogP4.86
Rot. Bonds9

About [(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium

[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium (PubChem CID 8996140) has the molecular formula C24H31N4O3+ and a molecular weight of 423.54 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium.

Molecular Properties

Compound Name[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
PubChem CID8996140
Molecular FormulaC24H31N4O3+
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
SMILESCC(C)Cc1ccc([C@H]([NH2+][C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C(C)C)cc1
InChIInChI=1S/C24H30N4O3/c1-15(2)14-18-6-8-19(9-7-18)22(16(3)4)25-17(5)23-26-27-24(31-23)20-10-12-21(13-11-20)28(29)30/h6-13,15-17,22,25H,14H2,1-5H3/p+1/t17-,22+/m0/s1
InChIKeyMPZUNLQABXUWBS-HTAPYJJXSA-O
XLogP4.86
TPSA98.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8996145
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 9129702
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
[(1R)-1-(3-chlorophenyl)ethyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8599230
2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9417645
(1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 8998488
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine
CID 8636329
N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46614603
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8681850

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The IUPAC name of [(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium (CID 8996140) is [(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium.
What is the SMILES notation for [(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The canonical SMILES for [(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium is CC(C)Cc1ccc([C@H]([NH2+][C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C(C)C)cc1.
What is the InChIKey of [(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The InChIKey is MPZUNLQABXUWBS-HTAPYJJXSA-O. The full InChI is InChI=1S/C24H30N4O3/c1-15(2)14-18-6-8-19(9-7-18)22(16(3)4)25-17(5)23-26-27-24(31-23)20-10-12-21(13-11-20)28(29)30/h6-13,15-17,22,25H,14H2,1-5H3/p+1/t17-,22+/m0/s1.
What are the key properties of [(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium has a molecular weight of 423.54 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium is sourced from PubChem (CID 8996140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).