[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium

C20H24N3O5+ — CID 9168237

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O5/c1-4-11-28-16-7-5-15(6-8-16)13-22(2)14-20(24)21-18-10-9-17(27-3)12-19(18)23(25)26/h4-10,12H,1,11,13-14H2,2-3H3,(H,21,24)/p+1
InChIKeyKEGZHODGJCMIRU-UHFFFAOYSA-O
MW386.43 g/mol
LogP1.82
Rot. Bonds10

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium (PubChem CID 9168237) has the molecular formula C20H24N3O5+ and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
PubChem CID9168237
Molecular FormulaC20H24N3O5+
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O5/c1-4-11-28-16-7-5-15(6-8-16)13-22(2)14-20(24)21-18-10-9-17(27-3)12-19(18)23(25)26/h4-10,12H,1,11,13-14H2,2-3H3,(H,21,24)/p+1
InChIKeyKEGZHODGJCMIRU-UHFFFAOYSA-O
XLogP1.82
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168123
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 9103275
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168147
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486336
[2-(2-chloroanilino)-2-oxoethyl]-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037777
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024087
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9436801

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium (CID 9168237) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium is C=CCOc1ccc(C[NH+](C)CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The InChIKey is KEGZHODGJCMIRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O5/c1-4-11-28-16-7-5-15(6-8-16)13-22(2)14-20(24)21-18-10-9-17(27-3)12-19(18)23(25)26/h4-10,12H,1,11,13-14H2,2-3H3,(H,21,24)/p+1.
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium has a molecular weight of 386.43 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium is sourced from PubChem (CID 9168237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).