(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine

C18H17ClN4O3 — CID 8636329

IUPAC(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine
SMILESC[C@H](N[C@H](C)c1ccc(Cl)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H17ClN4O3/c1-11(13-3-7-15(19)8-4-13)20-12(2)17-21-22-18(26-17)14-5-9-16(10-6-14)23(24)25/h3-12,20H,1-2H3/t11-,12+/m1/s1
InChIKeyMBQTYQMNVZLEEA-NEPJUHHUSA-N
MW372.81 g/mol
LogP4.71
Rot. Bonds6

About (1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine

(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine (PubChem CID 8636329) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine
PubChem CID8636329
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine
SMILESC[C@H](N[C@H](C)c1ccc(Cl)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H17ClN4O3/c1-11(13-3-7-15(19)8-4-13)20-12(2)17-21-22-18(26-17)14-5-9-16(10-6-14)23(24)25/h3-12,20H,1-2H3/t11-,12+/m1/s1
InChIKeyMBQTYQMNVZLEEA-NEPJUHHUSA-N
XLogP4.71
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.71
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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Related Compounds

2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9417645
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
(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-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
[(1R)-1-(3-chlorophenyl)ethyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8599230
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] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7697786
(1R)-1-(4-chlorophenyl)-N-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9043981
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
(1R)-1-(4-fluorophenyl)-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 94015415
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine?
The IUPAC name of (1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine (CID 8636329) is (1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine is C[C@H](N[C@H](C)c1ccc(Cl)cc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine?
The InChIKey is MBQTYQMNVZLEEA-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-11(13-3-7-15(19)8-4-13)20-12(2)17-21-22-18(26-17)14-5-9-16(10-6-14)23(24)25/h3-12,20H,1-2H3/t11-,12+/m1/s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine?
(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine has a molecular weight of 372.81 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine is sourced from PubChem (CID 8636329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).