N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline

C23H21N5O4 — CID 46264983

IUPACN-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCCN(Cc1ccc(OC)cc1)c1ccc(-c2nc(-c3cccnc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N5O4/c1-3-27(15-16-6-9-19(31-2)10-7-16)20-11-8-17(13-21(20)28(29)30)23-25-22(26-32-23)18-5-4-12-24-14-18/h4-14H,3,15H2,1-2H3
InChIKeyNKSIREKTLXZYOG-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.74
Rot. Bonds8

About N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline

N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 46264983) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound NameN-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID46264983
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC NameN-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCCN(Cc1ccc(OC)cc1)c1ccc(-c2nc(-c3cccnc3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N5O4/c1-3-27(15-16-6-9-19(31-2)10-7-16)20-11-8-17(13-21(20)28(29)30)23-25-22(26-32-23)18-5-4-12-24-14-18/h4-14H,3,15H2,1-2H3
InChIKeyNKSIREKTLXZYOG-UHFFFAOYSA-N
XLogP4.74
TPSA107.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 46264978
2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 67026095
N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264912
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263676
N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264878
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
CID 46265020
3-(3-methoxyphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 133332822
3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole
CID 46263686
5-[4-(4-pentylphenyl)phenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 35216489
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline (CID 46264983) is N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline is CCN(Cc1ccc(OC)cc1)c1ccc(-c2nc(-c3cccnc3)no2)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is NKSIREKTLXZYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-3-27(15-16-6-9-19(31-2)10-7-16)20-11-8-17(13-21(20)28(29)30)23-25-22(26-32-23)18-5-4-12-24-14-18/h4-14H,3,15H2,1-2H3.
What are the key properties of N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline?
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 431.45 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 46264983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).