1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one

C25H40N2O2 — CID 57169720

IUPAC1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one
SMILESO=C(CCCCCN1CCCCC1)C1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C25H40N2O2/c28-25(13-6-2-7-16-26-17-8-3-9-18-26)23-14-20-27(21-15-23)19-10-22-29-24-11-4-1-5-12-24/h1,4-5,11-12,23H,2-3,6-10,13-22H2
InChIKeyZMQPOYODXMNLDN-UHFFFAOYSA-N
MW400.61 g/mol
LogP4.78
Rot. Bonds12

About 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one

1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one (PubChem CID 57169720) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one.

Molecular Properties

Compound Name1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one
PubChem CID57169720
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one
SMILESO=C(CCCCCN1CCCCC1)C1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C25H40N2O2/c28-25(13-6-2-7-16-26-17-8-3-9-18-26)23-14-20-27(21-15-23)19-10-22-29-24-11-4-1-5-12-24/h1,4-5,11-12,23H,2-3,6-10,13-22H2
InChIKeyZMQPOYODXMNLDN-UHFFFAOYSA-N
XLogP4.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one with MolForge

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Related Compounds

1-cyclopropyl-6-phenoxyhexan-1-one
CID 64505245
1-cycloheptyl-3-phenoxypropan-1-one
CID 82932359
N-[5-(azepan-1-yl)pentyl]-4-phenoxybutanamide
CID 110443436
phenyl-[1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-yl]methanone
CID 66783871
6-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanoic acid
CID 142626546
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid
CID 129324829
5-phenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pentan-1-one
CID 54372939
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one?
The IUPAC name of 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one (CID 57169720) is 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one.
What is the SMILES notation for 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one?
The canonical SMILES for 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one is O=C(CCCCCN1CCCCC1)C1CCN(CCCOc2ccccc2)CC1.
What is the InChIKey of 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one?
The InChIKey is ZMQPOYODXMNLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O2/c28-25(13-6-2-7-16-26-17-8-3-9-18-26)23-14-20-27(21-15-23)19-10-22-29-24-11-4-1-5-12-24/h1,4-5,11-12,23H,2-3,6-10,13-22H2.
What are the key properties of 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one?
1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one has a molecular weight of 400.61 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one is sourced from PubChem (CID 57169720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).