2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium

C21H25N4O5+ — CID 8681850

IUPAC2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
SMILESCOc1ccc(CC[NH+](C)[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC
InChIInChI=1S/C21H24N4O5/c1-14(24(2)12-11-15-5-10-18(28-3)19(13-15)29-4)20-22-23-21(30-20)16-6-8-17(9-7-16)25(26)27/h5-10,13-14H,11-12H2,1-4H3/p+1/t14-/m0/s1
InChIKeyGKJWMRSIMPNCAF-AWEZNQCLSA-O
MW413.45 g/mol
LogP2.48
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium

2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium (PubChem CID 8681850) has the molecular formula C21H25N4O5+ and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
PubChem CID8681850
Molecular FormulaC21H25N4O5+
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
SMILESCOc1ccc(CC[NH+](C)[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC
InChIInChI=1S/C21H24N4O5/c1-14(24(2)12-11-15-5-10-18(28-3)19(13-15)29-4)20-22-23-21(30-20)16-6-8-17(9-7-16)25(26)27/h5-10,13-14H,11-12H2,1-4H3/p+1/t14-/m0/s1
InChIKeyGKJWMRSIMPNCAF-AWEZNQCLSA-O
XLogP2.48
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8681851
(1R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8694692
(2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8695671
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622135
N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46614603
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-[1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46824502
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-butylphenyl)acetate
CID 8835503

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium (CID 8681850) is 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium is COc1ccc(CC[NH+](C)[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The InChIKey is GKJWMRSIMPNCAF-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H24N4O5/c1-14(24(2)12-11-15-5-10-18(28-3)19(13-15)29-4)20-22-23-21(30-20)16-6-8-17(9-7-16)25(26)27/h5-10,13-14H,11-12H2,1-4H3/p+1/t14-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium has a molecular weight of 413.45 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium is sourced from PubChem (CID 8681850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).