4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol

C28H38N2O3 — CID 143719845

IUPAC4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol
SMILESCCc1ccc(C(CCC=O)NCC(=O)N2CCC3(CCc4ccccc43)CC2)cc1.CO
InChIInChI=1S/C27H34N2O2.CH4O/c1-2-21-9-11-23(12-10-21)25(8-5-19-30)28-20-26(31)29-17-15-27(16-18-29)14-13-22-6-3-4-7-24(22)27;1-2/h3-4,6-7,9-12,19,25,28H,2,5,8,13-18,20H2,1H3;2H,1H3
InChIKeyYUSHNKVJQYMOJX-UHFFFAOYSA-N
MW450.62 g/mol
LogP3.97
Rot. Bonds8

About 4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol

4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol (PubChem CID 143719845) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol.

Molecular Properties

Compound Name4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol
PubChem CID143719845
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol
SMILESCCc1ccc(C(CCC=O)NCC(=O)N2CCC3(CCc4ccccc43)CC2)cc1.CO
InChIInChI=1S/C27H34N2O2.CH4O/c1-2-21-9-11-23(12-10-21)25(8-5-19-30)28-20-26(31)29-17-15-27(16-18-29)14-13-22-6-3-4-7-24(22)27;1-2/h3-4,6-7,9-12,19,25,28H,2,5,8,13-18,20H2,1H3;2H,1H3
InChIKeyYUSHNKVJQYMOJX-UHFFFAOYSA-N
XLogP3.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethanone
CID 166613892
spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid
CID 66954084
1-(4-methylpiperazin-1-yl)-2-(1-phenylpropylamino)ethanone
CID 62304031
spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 74243754
1-(2-chlorophenyl)-2-(ethylamino)-2-(4-fluorophenyl)ethanol;spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbaldehyde
CID 143719808
2,2-diphenyl-N-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)acetamide
CID 58685219
2-(1-phenylpropylamino)-1-piperidin-1-ylethanone
CID 54845364
[(2R)-3-[(4-chlorophenyl)methoxy]-1-oxo-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]carbamic acid
CID 22867303
1-methyl-N-[(1S)-1-[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonyl)-1,3-thiazol-2-yl]ethyl]cyclopropane-1-carboxamide
CID 171913671
N-[(2R)-2-imidazol-1-ylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide
CID 125438609
tert-butyl N-(2-oxo-1-phenyl-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)carbamate
CID 67769577
N-[[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide
CID 126442712

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol?
The IUPAC name of 4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol (CID 143719845) is 4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol.
What is the SMILES notation for 4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol?
The canonical SMILES for 4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol is CCc1ccc(C(CCC=O)NCC(=O)N2CCC3(CCc4ccccc43)CC2)cc1.CO.
What is the InChIKey of 4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol?
The InChIKey is YUSHNKVJQYMOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2.CH4O/c1-2-21-9-11-23(12-10-21)25(8-5-19-30)28-20-26(31)29-17-15-27(16-18-29)14-13-22-6-3-4-7-24(22)27;1-2/h3-4,6-7,9-12,19,25,28H,2,5,8,13-18,20H2,1H3;2H,1H3.
What are the key properties of 4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol?
4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol has a molecular weight of 450.62 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-4-[(2-oxo-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)amino]butanal;methanol is sourced from PubChem (CID 143719845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).