N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide

C27H32N2O5 — CID 11684115

IUPACN-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
SMILESC/[N+]([O-])=C1\C(C(=O)OC(C)(C)C)=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc21
InChIInChI=1S/C27H32N2O5/c1-27(2,3)34-26(30)24-23(19-8-6-5-7-9-19)21-11-10-20(18-22(21)25(24)28(4)31)33-17-14-29-12-15-32-16-13-29/h5-11,18H,12-17H2,1-4H3/b28-25+
InChIKeyYBYDYXYHOGTINE-AZPGRJICSA-N
MW464.56 g/mol
LogP3.48
Rot. Bonds6

About N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide

N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide (PubChem CID 11684115) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide.

Molecular Properties

Compound NameN-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
PubChem CID11684115
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC NameN-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
SMILESC/[N+]([O-])=C1\C(C(=O)OC(C)(C)C)=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc21
InChIInChI=1S/C27H32N2O5/c1-27(2,3)34-26(30)24-23(19-8-6-5-7-9-19)21-11-10-20(18-22(21)25(24)28(4)31)33-17-14-29-12-15-32-16-13-29/h5-11,18H,12-17H2,1-4H3/b28-25+
InChIKeyYBYDYXYHOGTINE-AZPGRJICSA-N
XLogP3.48
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-methoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
CID 11524635
ethyl 5-(2-morpholin-4-ylethoxy)-3-oxo-1-phenylindene-2-carboxylate
CID 68697506
5-(2-morpholin-4-ylethoxy)-3-oxo-1-phenyl-N-propan-2-ylindene-2-carboxamide
CID 141124358
6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
CID 11662001
5-(2-morpholin-4-ylethoxy)-3-phenyl-2-pyridin-4-ylinden-1-one
CID 51002189
2-(3,4-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-one
CID 51002326
2-(1-benzothiophen-3-yl)-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-one
CID 51002094
6-(2-morpholin-4-ylethoxy)-3-phenyl-2-quinolin-3-ylinden-1-one
CID 51002188
5-(2-morpholin-4-ylethoxy)-3-phenyl-2-pyridin-3-ylinden-1-one
CID 51002145
4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]morpholine
CID 803266
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide?
The IUPAC name of N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide (CID 11684115) is N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide.
What is the SMILES notation for N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide?
The canonical SMILES for N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide is C/[N+]([O-])=C1\C(C(=O)OC(C)(C)C)=C(c2ccccc2)c2ccc(OCCN3CCOCC3)cc21.
What is the InChIKey of N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide?
The InChIKey is YBYDYXYHOGTINE-AZPGRJICSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-27(2,3)34-26(30)24-23(19-8-6-5-7-9-19)21-11-10-20(18-22(21)25(24)28(4)31)33-17-14-29-12-15-32-16-13-29/h5-11,18H,12-17H2,1-4H3/b28-25+.
What are the key properties of N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide?
N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide has a molecular weight of 464.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide is sourced from PubChem (CID 11684115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).