6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide

C27H31NO4 — CID 11662001

IUPAC6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC3CCCCC3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C27H31NO4/c1-3-31-27(29)25-24(20-12-8-5-9-13-20)22-15-14-21(18-23(22)26(25)28(2)30)32-17-16-19-10-6-4-7-11-19/h5,8-9,12-15,18-19H,3-4,6-7,10-11,16-17H2,1-2H3/b28-26+
InChIKeyQKAYXWNFYMGHNA-BYCLXTJYSA-N
MW433.55 g/mol
LogP5.34
Rot. Bonds7

About 6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide

6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide (PubChem CID 11662001) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide.

Molecular Properties

Compound Name6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
PubChem CID11662001
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC3CCCCC3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C27H31NO4/c1-3-31-27(29)25-24(20-12-8-5-9-13-20)22-15-14-21(18-23(22)26(25)28(2)30)32-17-16-19-10-6-4-7-11-19/h5,8-9,12-15,18-19H,3-4,6-7,10-11,16-17H2,1-2H3/b28-26+
InChIKeyQKAYXWNFYMGHNA-BYCLXTJYSA-N
XLogP5.34
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium
CID 90740788
2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide
CID 11697915
2-methoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
CID 11524635
N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
CID 11684115
2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide
CID 11704765
ethyl 5-(2-morpholin-4-ylethoxy)-3-oxo-1-phenylindene-2-carboxylate
CID 68697506
ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate
CID 143123743
N-methyl-3-phenyl-2-(propan-2-ylcarbamoyl)-5-(2-pyridin-2-ylethoxy)inden-1-imine oxide
CID 11633590
[2-ethoxycarbonyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-ylidene]-hydroxy-methylazanium
CID 90878292
ethyl 1-methylidene-3-phenylindene-2-carboxylate
CID 25050658
4-(2-cyclobutylethoxy)-2-methylbenzoic acid
CID 106200438
N-[4-(2-cyclohexylethoxy)phenyl]propanamide
CID 17137644

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
The IUPAC name of 6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide (CID 11662001) is 6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide.
What is the SMILES notation for 6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
The canonical SMILES for 6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC3CCCCC3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
The InChIKey is QKAYXWNFYMGHNA-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-3-31-27(29)25-24(20-12-8-5-9-13-20)22-15-14-21(18-23(22)26(25)28(2)30)32-17-16-19-10-6-4-7-11-19/h5,8-9,12-15,18-19H,3-4,6-7,10-11,16-17H2,1-2H3/b28-26+.
What are the key properties of 6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide has a molecular weight of 433.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide is sourced from PubChem (CID 11662001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).