N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide

C20H19ClN4O4 — CID 24683808

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN4O4/c1-3-10-24(20(26)14-9-8-13(2)17(11-14)25(27)28)12-18-22-23-19(29-18)15-6-4-5-7-16(15)21/h4-9,11H,3,10,12H2,1-2H3
InChIKeyQETKLLFJKNSYIX-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.66
Rot. Bonds7

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide (PubChem CID 24683808) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide
PubChem CID24683808
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN4O4/c1-3-10-24(20(26)14-9-8-13(2)17(11-14)25(27)28)12-18-22-23-19(29-18)15-6-4-5-7-16(15)21/h4-9,11H,3,10,12H2,1-2H3
InChIKeyQETKLLFJKNSYIX-UHFFFAOYSA-N
XLogP4.66
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.66
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

4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylsulfonyl-N-propylbenzamide
CID 55361063
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(dimethylsulfamoyl)-N-propylbenzamide
CID 55361291
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)-N-propylacetamide
CID 55361092
4-(tert-butylsulfamoyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylbenzamide
CID 55494637
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(phenoxymethyl)-N-propylbenzamide
CID 24684596
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propyl-3-(tetrazol-1-yl)benzamide
CID 55361336
1-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(3-nitrophenyl)-1-propylurea
CID 27165148
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-N-propylpyrazine-2-carboxamide
CID 55361279
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(2-oxopiperidin-1-yl)-N-propylbenzamide
CID 55429486
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide
CID 78788619
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-N-propylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 78839965
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-2-phenyl-N-propyl-1,3-oxazole-4-carboxamide
CID 55361317

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide (CID 24683808) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide is CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide?
The InChIKey is QETKLLFJKNSYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-3-10-24(20(26)14-9-8-13(2)17(11-14)25(27)28)12-18-22-23-19(29-18)15-6-4-5-7-16(15)21/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide has a molecular weight of 414.85 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide is sourced from PubChem (CID 24683808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).