N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide

C25H38N2O3 — CID 42407522

IUPACN-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
SMILESC/C=C(\C)CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)C(C)C)[C@@H]2OCCOC
InChIInChI=1S/C25H38N2O3/c1-6-19(4)17-27-13-11-25(12-14-27)21-10-8-7-9-20(21)22(26-24(28)18(2)3)23(25)30-16-15-29-5/h6-10,18,22-23H,11-17H2,1-5H3,(H,26,28)/b19-6+/t22-,23+/m1/s1
InChIKeyNWYAFFLJGVZAHY-PBBAFTKJSA-N
MW414.59 g/mol
LogP3.84
Rot. Bonds8

About N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide

N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide (PubChem CID 42407522) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
PubChem CID42407522
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC NameN-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
SMILESC/C=C(\C)CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)C(C)C)[C@@H]2OCCOC
InChIInChI=1S/C25H38N2O3/c1-6-19(4)17-27-13-11-25(12-14-27)21-10-8-7-9-20(21)22(26-24(28)18(2)3)23(25)30-16-15-29-5/h6-10,18,22-23H,11-17H2,1-5H3,(H,26,28)/b19-6+/t22-,23+/m1/s1
InChIKeyNWYAFFLJGVZAHY-PBBAFTKJSA-N
XLogP3.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?
The IUPAC name of N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide (CID 42407522) is N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?
The canonical SMILES for N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide is C/C=C(\C)CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)C(C)C)[C@@H]2OCCOC.
What is the InChIKey of N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?
The InChIKey is NWYAFFLJGVZAHY-PBBAFTKJSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-6-19(4)17-27-13-11-25(12-14-27)21-10-8-7-9-20(21)22(26-24(28)18(2)3)23(25)30-16-15-29-5/h6-10,18,22-23H,11-17H2,1-5H3,(H,26,28)/b19-6+/t22-,23+/m1/s1.
What are the key properties of N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?
N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide has a molecular weight of 414.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide is sourced from PubChem (CID 42407522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).