4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide

C18H19ClN2O4 — CID 46629079

IUPAC4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
SMILESCc1cc(C)cc(OCCN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19ClN2O4/c1-12-8-13(2)10-15(9-12)25-7-6-20(3)18(22)14-4-5-16(19)17(11-14)21(23)24/h4-5,8-11H,6-7H2,1-3H3
InChIKeyTUICISCOXJCRRB-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.02
Rot. Bonds6

About 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide

4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide (PubChem CID 46629079) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
PubChem CID46629079
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
SMILESCc1cc(C)cc(OCCN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19ClN2O4/c1-12-8-13(2)10-15(9-12)25-7-6-20(3)18(22)14-4-5-16(19)17(11-14)21(23)24/h4-5,8-11H,6-7H2,1-3H3
InChIKeyTUICISCOXJCRRB-UHFFFAOYSA-N
XLogP4.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 27795603
4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
CID 114217633
N-[3-(3-chlorophenoxy)propyl]-N,4-dimethyl-3-nitrobenzamide
CID 55898199
N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994779
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
CID 114036777
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 60794318
4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26995365
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946
4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
3-cyano-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzamide
CID 16567569

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide (CID 46629079) is 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide is Cc1cc(C)cc(OCCN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide?
The InChIKey is TUICISCOXJCRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-12-8-13(2)10-15(9-12)25-7-6-20(3)18(22)14-4-5-16(19)17(11-14)21(23)24/h4-5,8-11H,6-7H2,1-3H3.
What are the key properties of 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide?
4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide has a molecular weight of 362.81 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 46629079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).