(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium

C18H21ClN3O4+ — CID 9136616

IUPAC(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O4/c1-12-5-4-6-15(22(24)25)18(12)20-17(23)11-21(2)10-13-9-14(19)7-8-16(13)26-3/h4-9H,10-11H2,1-3H3,(H,20,23)/p+1
InChIKeyJBKZFNCUQKBVCS-UHFFFAOYSA-O
MW378.84 g/mol
LogP2.22
Rot. Bonds7

About (5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium

(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9136616) has the molecular formula C18H21ClN3O4+ and a molecular weight of 378.84 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
PubChem CID9136616
Molecular FormulaC18H21ClN3O4+
Molecular Weight378.84 g/mol
Exact Mass378.12
IUPAC Name(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O4/c1-12-5-4-6-15(22(24)25)18(12)20-17(23)11-21(2)10-13-9-14(19)7-8-16(13)26-3/h4-9H,10-11H2,1-3H3,(H,20,23)/p+1
InChIKeyJBKZFNCUQKBVCS-UHFFFAOYSA-O
XLogP2.22
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.22
H-Bond Donors ≤ 52
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

(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9136510
(5-chloro-2-methoxyphenyl)methyl-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9136454
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235581
(5-chloro-2-methoxyphenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8556790
(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8709146
2-[(2-methoxy-5-methylphenyl)methyl-methylamino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8805437
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8550925
furan-2-ylmethyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 9334123
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9136464
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021074
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 9136710
[2-(4-chloroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 9040057

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium (CID 9136616) is (5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium is COc1ccc(Cl)cc1C[NH+](C)CC(=O)Nc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is JBKZFNCUQKBVCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3O4/c1-12-5-4-6-15(22(24)25)18(12)20-17(23)11-21(2)10-13-9-14(19)7-8-16(13)26-3/h4-9H,10-11H2,1-3H3,(H,20,23)/p+1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium?
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 378.84 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9136616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).