N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide

C22H30N4O4 — CID 83279542

IUPACN-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
SMILESCC(C)(C)CC(=O)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCC1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)15-20(27)25(17-9-5-4-6-10-17)13-12-19-23-21(24-30-19)16-8-7-11-18(14-16)26(28)29/h7-8,11,14,17H,4-6,9-10,12-13,15H2,1-3H3
InChIKeyCKIPCNQEGSRWBA-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.78
Rot. Bonds7

About N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide

N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide (PubChem CID 83279542) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
PubChem CID83279542
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
SMILESCC(C)(C)CC(=O)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCC1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)15-20(27)25(17-9-5-4-6-10-17)13-12-19-23-21(24-30-19)16-8-7-11-18(14-16)26(28)29/h7-8,11,14,17H,4-6,9-10,12-13,15H2,1-3H3
InChIKeyCKIPCNQEGSRWBA-UHFFFAOYSA-N
XLogP4.78
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
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

N-cyclohexyl-3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290146
N-cyclohexyl-3-phenyl-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 83289080
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 83281923
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 171136530
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83280228
2-chloro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylbenzamide
CID 83280330
4-methyl-N-(2-methylpropyl)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288824
(E)-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 91635403
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylmethoxy-N-propan-2-ylacetamide
CID 83280324

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide?
The IUPAC name of N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide (CID 83279542) is N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide.
What is the SMILES notation for N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide?
The canonical SMILES for N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide is CC(C)(C)CC(=O)N(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide?
The InChIKey is CKIPCNQEGSRWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-22(2,3)15-20(27)25(17-9-5-4-6-10-17)13-12-19-23-21(24-30-19)16-8-7-11-18(14-16)26(28)29/h7-8,11,14,17H,4-6,9-10,12-13,15H2,1-3H3.
What are the key properties of N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide?
N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide has a molecular weight of 414.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide is sourced from PubChem (CID 83279542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).