(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium

C19H24N3O5+ — CID 8550925

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H23N3O5/c1-13-9-17(26-3)18(27-4)10-14(13)11-21(2)12-19(23)20-15-7-5-6-8-16(15)22(24)25/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1
InChIKeyPMYIVUGJCVTNMA-UHFFFAOYSA-O
MW374.42 g/mol
LogP1.57
Rot. Bonds8

About (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium

(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium (PubChem CID 8550925) has the molecular formula C19H24N3O5+ and a molecular weight of 374.42 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
PubChem CID8550925
Molecular FormulaC19H24N3O5+
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H23N3O5/c1-13-9-17(26-3)18(27-4)10-14(13)11-21(2)12-19(23)20-15-7-5-6-8-16(15)22(24)25/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1
InChIKeyPMYIVUGJCVTNMA-UHFFFAOYSA-O
XLogP1.57
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.57
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

(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8550577
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071
(4,5-dimethoxy-2-methylphenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8551992
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9288051
(2,3-dichlorophenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9039683
(4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 7830803
(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9136510
2-(2-methoxyphenyl)-N-(2-nitrophenyl)acetamide
CID 3253389
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8680598
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 9136616
[2-(3-chloroanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550222
[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550166

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium (CID 8550925) is (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium is COc1cc(C)c(C[NH+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is PMYIVUGJCVTNMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O5/c1-13-9-17(26-3)18(27-4)10-14(13)11-21(2)12-19(23)20-15-7-5-6-8-16(15)22(24)25/h5-10H,11-12H2,1-4H3,(H,20,23)/p+1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium?
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 374.42 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8550925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).