6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide

C28H34N2O4 — CID 11669835

IUPAC6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN(C)C3CCCCC3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C28H34N2O4/c1-4-33-28(31)26-25(20-11-7-5-8-12-20)23-16-15-22(19-24(23)27(26)30(3)32)34-18-17-29(2)21-13-9-6-10-14-21/h5,7-8,11-12,15-16,19,21H,4,6,9-10,13-14,17-18H2,1-3H3/b30-27+
InChIKeyXUIDXHPWCWANDZ-KDJFERLWSA-N
MW462.59 g/mol
LogP4.64
Rot. Bonds8

About 6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide

6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide (PubChem CID 11669835) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide.

Molecular Properties

Compound Name6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
PubChem CID11669835
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN(C)C3CCCCC3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C28H34N2O4/c1-4-33-28(31)26-25(20-11-7-5-8-12-20)23-16-15-22(19-24(23)27(26)30(3)32)34-18-17-29(2)21-13-9-6-10-14-21/h5,7-8,11-12,15-16,19,21H,4,6,9-10,13-14,17-18H2,1-3H3/b30-27+
InChIKeyXUIDXHPWCWANDZ-KDJFERLWSA-N
XLogP4.64
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
The IUPAC name of 6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide (CID 11669835) is 6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide.
What is the SMILES notation for 6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
The canonical SMILES for 6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCN(C)C3CCCCC3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
The InChIKey is XUIDXHPWCWANDZ-KDJFERLWSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-33-28(31)26-25(20-11-7-5-8-12-20)23-16-15-22(19-24(23)27(26)30(3)32)34-18-17-29(2)21-13-9-6-10-14-21/h5,7-8,11-12,15-16,19,21H,4,6,9-10,13-14,17-18H2,1-3H3/b30-27+.
What are the key properties of 6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide?
6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide has a molecular weight of 462.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[cyclohexyl(methyl)amino]ethoxy]-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide is sourced from PubChem (CID 11669835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).