2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C21H21ClN2O2 — CID 174982378

IUPAC2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1c(Cl)cccc1CN1CCC1
InChIInChI=1S/C21H21ClN2O2/c22-19-8-3-6-15(11-23-9-4-10-23)18(19)13-24-12-16-5-1-2-7-17(16)21(24)20(26)14-25/h1-3,5-8,14,21H,4,9-13H2
InChIKeyUFYLUIHNHXBNDP-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.37
Rot. Bonds6

About 2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174982378) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174982378
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1c(Cl)cccc1CN1CCC1
InChIInChI=1S/C21H21ClN2O2/c22-19-8-3-6-15(11-23-9-4-10-23)18(19)13-24-12-16-5-1-2-7-17(16)21(24)20(26)14-25/h1-3,5-8,14,21H,4,9-13H2
InChIKeyUFYLUIHNHXBNDP-UHFFFAOYSA-N
XLogP3.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174594817
2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174754746
2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174837040
1-[(2,3-dichlorophenyl)methyl]azetidine
CID 131042479
N-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylidene]hydroxylamine
CID 154024589
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006
2-(2-chloro-6-fluorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9142509
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid
CID 146134927
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174982378) is 2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2ccccc2CN1Cc1c(Cl)cccc1CN1CCC1.
What is the InChIKey of 2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is UFYLUIHNHXBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c22-19-8-3-6-15(11-23-9-4-10-23)18(19)13-24-12-16-5-1-2-7-17(16)21(24)20(26)14-25/h1-3,5-8,14,21H,4,9-13H2.
What are the key properties of 2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 368.86 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174982378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).