2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C23H29N3O — CID 174442326

IUPAC2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESNc1ccccc1CCN1CCC(CN2Cc3ccccc3C2C=O)CC1
InChIInChI=1S/C23H29N3O/c24-22-8-4-2-5-19(22)11-14-25-12-9-18(10-13-25)15-26-16-20-6-1-3-7-21(20)23(26)17-27/h1-8,17-18,23H,9-16,24H2
InChIKeyYLMOAVXDMLUYBU-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.28
Rot. Bonds6

About 2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174442326) has the molecular formula C23H29N3O and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174442326
Molecular FormulaC23H29N3O
Molecular Weight363.50 g/mol
Exact Mass363.23
IUPAC Name2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESNc1ccccc1CCN1CCC(CN2Cc3ccccc3C2C=O)CC1
InChIInChI=1S/C23H29N3O/c24-22-8-4-2-5-19(22)11-14-25-12-9-18(10-13-25)15-26-16-20-6-1-3-7-21(20)23(26)17-27/h1-8,17-18,23H,9-16,24H2
InChIKeyYLMOAVXDMLUYBU-UHFFFAOYSA-N
XLogP3.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456471
2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456400
2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442393
2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456514
1-[2-(2-aminophenyl)ethyl]piperidin-4-ol
CID 62495896
2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456438
2-[2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]aniline
CID 64570830
2-[2-(azocan-1-yl)ethyl]aniline
CID 62495227
2-[2-(3-methylpyrrolidin-1-yl)ethyl]aniline
CID 62497247
2-[3-(4-ethoxypiperidin-1-yl)propyl]aniline
CID 107274331
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721045
2-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 84662847

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174442326) is 2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is Nc1ccccc1CCN1CCC(CN2Cc3ccccc3C2C=O)CC1.
What is the InChIKey of 2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is YLMOAVXDMLUYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c24-22-8-4-2-5-19(22)11-14-25-12-9-18(10-13-25)15-26-16-20-6-1-3-7-21(20)23(26)17-27/h1-8,17-18,23H,9-16,24H2.
What are the key properties of 2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 363.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174442326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).