1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde

C20H30N2O2 — CID 87150007

IUPAC1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C20H30N2O2/c23-17-18-9-14-22(15-10-18)19-5-7-20(8-6-19)24-16-4-13-21-11-2-1-3-12-21/h5-8,17-18H,1-4,9-16H2
InChIKeyABWCTANHEAYCAV-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.36
Rot. Bonds7

About 1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde

1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde (PubChem CID 87150007) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde
PubChem CID87150007
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C20H30N2O2/c23-17-18-9-14-22(15-10-18)19-5-7-20(8-6-19)24-16-4-13-21-11-2-1-3-12-21/h5-8,17-18H,1-4,9-16H2
InChIKeyABWCTANHEAYCAV-UHFFFAOYSA-N
XLogP3.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

phenyl-[1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-yl]methanone
CID 66783871
(4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one
CID 16662455
4-methyl-1-[2-(4-piperidin-1-ylphenoxy)ethyl]piperidine
CID 129300113
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
8-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66783967
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[3-[4-(4-piperidin-1-ylbut-1-ynyl)phenoxy]propyl]piperidine
CID 15941902
(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone
CID 59250125
N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide
CID 90922855
1-[3-[4-[5-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-2-yl]phenoxy]propyl]piperidine
CID 90795397

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde (CID 87150007) is 1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc(OCCCN3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde?
The InChIKey is ABWCTANHEAYCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c23-17-18-9-14-22(15-10-18)19-5-7-20(8-6-19)24-16-4-13-21-11-2-1-3-12-21/h5-8,17-18H,1-4,9-16H2.
What are the key properties of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde?
1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde has a molecular weight of 330.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 87150007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).