3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde

C22H24ClNO3 — CID 166701436

IUPAC3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde
SMILESO=Cc1cccc(OCCCN2CCC(c3cccc(Cl)c3)CC2)c1C=O
InChIInChI=1S/C22H24ClNO3/c23-20-6-1-4-18(14-20)17-8-11-24(12-9-17)10-3-13-27-22-7-2-5-19(15-25)21(22)16-26/h1-2,4-7,14-17H,3,8-13H2
InChIKeyKNRMXHVGPKDHFJ-UHFFFAOYSA-N
MW385.89 g/mol
LogP4.61
Rot. Bonds8

About 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde

3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde (PubChem CID 166701436) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde.

Molecular Properties

Compound Name3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde
PubChem CID166701436
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde
SMILESO=Cc1cccc(OCCCN2CCC(c3cccc(Cl)c3)CC2)c1C=O
InChIInChI=1S/C22H24ClNO3/c23-20-6-1-4-18(14-20)17-8-11-24(12-9-17)10-3-13-27-22-7-2-5-19(15-25)21(22)16-26/h1-2,4-7,14-17H,3,8-13H2
InChIKeyKNRMXHVGPKDHFJ-UHFFFAOYSA-N
XLogP4.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]propoxy]phthalaldehyde
CID 166701165
4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane
CID 164906429
3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825746
1-[3-(4-chlorophenoxy)propyl]-4-phenylpiperidine;hydrochloride
CID 139776325
N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049496
3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59939371
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
CID 7379356
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
3-[6-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]hexoxy]phthalaldehyde
CID 169257587
2-[4-[4-[2-[2-(3-chlorophenyl)ethenyl]phenoxy]butyl]piperazin-1-yl]ethanol
CID 54312793
2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 142029186

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde?
The IUPAC name of 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde (CID 166701436) is 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde.
What is the SMILES notation for 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde?
The canonical SMILES for 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde is O=Cc1cccc(OCCCN2CCC(c3cccc(Cl)c3)CC2)c1C=O.
What is the InChIKey of 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde?
The InChIKey is KNRMXHVGPKDHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c23-20-6-1-4-18(14-20)17-8-11-24(12-9-17)10-3-13-27-22-7-2-5-19(15-25)21(22)16-26/h1-2,4-7,14-17H,3,8-13H2.
What are the key properties of 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde?
3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde has a molecular weight of 385.89 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde is sourced from PubChem (CID 166701436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).