N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide

C26H28N4O3 — CID 123429752

IUPACN-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2N1CCOC1=O)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C26H28N4O3/c1-16(2)33-24-11-8-18(14-19(24)15-27)17(3)29-25(28-4)22-7-5-6-21-20(22)9-10-23(21)30-12-13-32-26(30)31/h5-8,11,14,16,23H,3,9-10,12-13H2,1-2,4H3,(H,28,29)
InChIKeyVPQMIYWFZUNPSA-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.42
Rot. Bonds6

About N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide

N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide (PubChem CID 123429752) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide.

Molecular Properties

Compound NameN-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide
PubChem CID123429752
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2N1CCOC1=O)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C26H28N4O3/c1-16(2)33-24-11-8-18(14-19(24)15-27)17(3)29-25(28-4)22-7-5-6-21-20(22)9-10-23(21)30-12-13-32-26(30)31/h5-8,11,14,16,23H,3,9-10,12-13H2,1-2,4H3,(H,28,29)
InChIKeyVPQMIYWFZUNPSA-UHFFFAOYSA-N
XLogP4.42
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.42
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide?
The IUPAC name of N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide (CID 123429752) is N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide.
What is the SMILES notation for N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide?
The canonical SMILES for N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide is C=C(N/C(=N\C)c1cccc2c1CCC2N1CCOC1=O)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide?
The InChIKey is VPQMIYWFZUNPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-16(2)33-24-11-8-18(14-19(24)15-27)17(3)29-25(28-4)22-7-5-6-21-20(22)9-10-23(21)30-12-13-32-26(30)31/h5-8,11,14,16,23H,3,9-10,12-13H2,1-2,4H3,(H,28,29).
What are the key properties of N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide?
N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide has a molecular weight of 444.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide is sourced from PubChem (CID 123429752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).