1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine

C18H17ClN4O4 — CID 24682191

IUPAC1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(-c2noc(CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)n2)cc1
InChIInChI=1S/C18H17ClN4O4/c1-22(10-13-9-14(23(24)25)5-8-16(13)19)11-17-20-18(21-27-17)12-3-6-15(26-2)7-4-12/h3-9H,10-11H2,1-2H3
InChIKeyKMBFWVJYTYLFGZ-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.94
Rot. Bonds7

About 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine

1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine (PubChem CID 24682191) has the molecular formula C18H17ClN4O4 and a molecular weight of 388.81 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
PubChem CID24682191
Molecular FormulaC18H17ClN4O4
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC Name1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(-c2noc(CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)n2)cc1
InChIInChI=1S/C18H17ClN4O4/c1-22(10-13-9-14(23(24)25)5-8-16(13)19)11-17-20-18(21-27-17)12-3-6-15(26-2)7-4-12/h3-9H,10-11H2,1-2H3
InChIKeyKMBFWVJYTYLFGZ-UHFFFAOYSA-N
XLogP3.94
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.94
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

1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 17437571
1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine
CID 48631870
2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide
CID 17382619
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitroisoindole-1,3-dione
CID 30552344
N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
CID 86992410
2-(2-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine
CID 27122658
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
1-(2-chlorophenyl)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 26515684
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8874715
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine (CID 24682191) is 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine is COc1ccc(-c2noc(CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)n2)cc1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The InChIKey is KMBFWVJYTYLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4/c1-22(10-13-9-14(23(24)25)5-8-16(13)19)11-17-20-18(21-27-17)12-3-6-15(26-2)7-4-12/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine has a molecular weight of 388.81 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 24682191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).