N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide

C22H23ClN4O5 — CID 90488573

IUPACN-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
SMILESCCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O5/c1-2-3-13-26(21(28)15-31-19-10-6-17(23)7-11-19)14-12-20-24-22(25-32-20)16-4-8-18(9-5-16)27(29)30/h4-11H,2-3,12-15H2,1H3
InChIKeyDTZHNJHTBVJXBG-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.55
Rot. Bonds11

About N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide

N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide (PubChem CID 90488573) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
PubChem CID90488573
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC NameN-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
SMILESCCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O5/c1-2-3-13-26(21(28)15-31-19-10-6-17(23)7-11-19)14-12-20-24-22(25-32-20)16-4-8-18(9-5-16)27(29)30/h4-11H,2-3,12-15H2,1H3
InChIKeyDTZHNJHTBVJXBG-UHFFFAOYSA-N
XLogP4.55
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.55
H-Bond Donors ≤ 50
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

N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propylacetamide
CID 90488564
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279
N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 90488582
4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629
2-(4-chlorophenoxy)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylacetamide
CID 83288719
N-butyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxyacetamide
CID 83281668
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(4-chlorophenoxy)-N-(2-methylpropyl)acetamide
CID 83280267
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
2-(4-chlorophenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8874634
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 60585503
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dipropylacetamide
CID 110416420

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide?
The IUPAC name of N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide (CID 90488573) is N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide.
What is the SMILES notation for N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide?
The canonical SMILES for N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide is CCCCN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide?
The InChIKey is DTZHNJHTBVJXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-2-3-13-26(21(28)15-31-19-10-6-17(23)7-11-19)14-12-20-24-22(25-32-20)16-4-8-18(9-5-16)27(29)30/h4-11H,2-3,12-15H2,1H3.
What are the key properties of N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide?
N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide has a molecular weight of 458.90 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide is sourced from PubChem (CID 90488573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).