(4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one

C23H35N3O2 — CID 16662455

IUPAC(4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one
SMILESO=C1C[C@@H](CN2CCCCC2)N1c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C23H35N3O2/c27-23-18-21(19-25-14-5-2-6-15-25)26(23)20-8-10-22(11-9-20)28-17-7-16-24-12-3-1-4-13-24/h8-11,21H,1-7,12-19H2/t21-/m0/s1
InChIKeyYHHLPEGYNHYMGP-NRFANRHFSA-N
MW385.55 g/mol
LogP3.53
Rot. Bonds8

About (4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one

(4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one (PubChem CID 16662455) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is (4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one
PubChem CID16662455
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name(4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one
SMILESO=C1C[C@@H](CN2CCCCC2)N1c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C23H35N3O2/c27-23-18-21(19-25-14-5-2-6-15-25)26(23)20-8-10-22(11-9-20)28-17-7-16-24-12-3-1-4-13-24/h8-11,21H,1-7,12-19H2/t21-/m0/s1
InChIKeyYHHLPEGYNHYMGP-NRFANRHFSA-N
XLogP3.53
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
CID 16662600
1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde
CID 87150007
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
(5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 67157390
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
1-[3-[4-[5-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-2-yl]phenoxy]propyl]piperidine
CID 90795397
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
3-hydroxy-2-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pyridin-4-one
CID 174703613
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one?
The IUPAC name of (4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one (CID 16662455) is (4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one.
What is the SMILES notation for (4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one?
The canonical SMILES for (4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one is O=C1C[C@@H](CN2CCCCC2)N1c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of (4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one?
The InChIKey is YHHLPEGYNHYMGP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H35N3O2/c27-23-18-21(19-25-14-5-2-6-15-25)26(23)20-8-10-22(11-9-20)28-17-7-16-24-12-3-1-4-13-24/h8-11,21H,1-7,12-19H2/t21-/m0/s1.
What are the key properties of (4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one?
(4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one has a molecular weight of 385.55 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one is sourced from PubChem (CID 16662455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).