(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium

C19H23ClN3O5+ — CID 9136510

IUPAC(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H22ClN3O5/c1-12-7-16(23(25)26)18(28-4)9-15(12)21-19(24)11-22(2)10-13-8-14(20)5-6-17(13)27-3/h5-9H,10-11H2,1-4H3,(H,21,24)/p+1
InChIKeyOMSLMDBPRMURRW-UHFFFAOYSA-O
MW408.86 g/mol
LogP2.23
Rot. Bonds8

About (5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium

(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9136510) has the molecular formula C19H23ClN3O5+ and a molecular weight of 408.86 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID9136510
Molecular FormulaC19H23ClN3O5+
Molecular Weight408.86 g/mol
Exact Mass408.13
IUPAC Name(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H22ClN3O5/c1-12-7-16(23(25)26)18(28-4)9-15(12)21-19(24)11-22(2)10-13-8-14(20)5-6-17(13)27-3/h5-9H,10-11H2,1-4H3,(H,21,24)/p+1
InChIKeyOMSLMDBPRMURRW-UHFFFAOYSA-O
XLogP2.23
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9136454
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 9136616
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024965
(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798541
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8756805
1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8745876
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9136464
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168123
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805390
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8550925
(5-chloro-2-methoxyphenyl)methyl-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9136538
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 41117332

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium (CID 9136510) is (5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium is COc1ccc(Cl)cc1C[NH+](C)CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is OMSLMDBPRMURRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClN3O5/c1-12-7-16(23(25)26)18(28-4)9-15(12)21-19(24)11-22(2)10-13-8-14(20)5-6-17(13)27-3/h5-9H,10-11H2,1-4H3,(H,21,24)/p+1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium?
(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 408.86 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9136510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).