N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride

C19H27ClN2O4 — CID 138397452

IUPACN-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride
SMILESCCOC(=O)c1ccc(/N=C(\[O-])C[N+]2(C)C3CCC2CC(O)C3)cc1.Cl
InChIInChI=1S/C19H26N2O4.ClH/c1-3-25-19(24)13-4-6-14(7-5-13)20-18(23)12-21(2)15-8-9-16(21)11-17(22)10-15;/h4-7,15-17,22H,3,8-12H2,1-2H3;1H
InChIKeyRPPLOVDJJNXWSI-UHFFFAOYSA-N
MW382.89 g/mol
LogP1.81
Rot. Bonds5

About N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride

N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride (PubChem CID 138397452) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride.

Molecular Properties

Compound NameN-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride
PubChem CID138397452
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC NameN-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride
SMILESCCOC(=O)c1ccc(/N=C(\[O-])C[N+]2(C)C3CCC2CC(O)C3)cc1.Cl
InChIInChI=1S/C19H26N2O4.ClH/c1-3-25-19(24)13-4-6-14(7-5-13)20-18(23)12-21(2)15-8-9-16(21)11-17(22)10-15;/h4-7,15-17,22H,3,8-12H2,1-2H3;1H
InChIKeyRPPLOVDJJNXWSI-UHFFFAOYSA-N
XLogP1.81
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride?
The IUPAC name of N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride (CID 138397452) is N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride.
What is the SMILES notation for N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride?
The canonical SMILES for N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride is CCOC(=O)c1ccc(/N=C(\[O-])C[N+]2(C)C3CCC2CC(O)C3)cc1.Cl.
What is the InChIKey of N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride?
The InChIKey is RPPLOVDJJNXWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.ClH/c1-3-25-19(24)13-4-6-14(7-5-13)20-18(23)12-21(2)15-8-9-16(21)11-17(22)10-15;/h4-7,15-17,22H,3,8-12H2,1-2H3;1H.
What are the key properties of N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride?
N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride has a molecular weight of 382.89 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxycarbonylphenyl)-2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)ethanimidate;hydrochloride is sourced from PubChem (CID 138397452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).