3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one

C24H31N3O3 — CID 171142284

IUPAC3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one
SMILESCOCCOC1C(=O)N(C2CCN(Cc3cccc(C)c3)CC2)C1c1ccncc1
InChIInChI=1S/C24H31N3O3/c1-18-4-3-5-19(16-18)17-26-12-8-21(9-13-26)27-22(20-6-10-25-11-7-20)23(24(27)28)30-15-14-29-2/h3-7,10-11,16,21-23H,8-9,12-15,17H2,1-2H3
InChIKeyDDZQEPUSNJESID-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.97
Rot. Bonds8

About 3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one

3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one (PubChem CID 171142284) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one
PubChem CID171142284
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one
SMILESCOCCOC1C(=O)N(C2CCN(Cc3cccc(C)c3)CC2)C1c1ccncc1
InChIInChI=1S/C24H31N3O3/c1-18-4-3-5-19(16-18)17-26-12-8-21(9-13-26)27-22(20-6-10-25-11-7-20)23(24(27)28)30-15-14-29-2/h3-7,10-11,16,21-23H,8-9,12-15,17H2,1-2H3
InChIKeyDDZQEPUSNJESID-UHFFFAOYSA-N
XLogP2.97
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
3-methyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895986
1-methyl-4-[1-[(3-methylphenyl)methyl]piperidin-4-yl]quinoxaline-2,3-dione
CID 170417729
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97352707
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
(4S,4aS)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
CID 22865489
(3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419069
4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268851
N-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]cyclopropanesulfonamide
CID 163349558
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one?
The IUPAC name of 3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one (CID 171142284) is 3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one.
What is the SMILES notation for 3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one?
The canonical SMILES for 3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one is COCCOC1C(=O)N(C2CCN(Cc3cccc(C)c3)CC2)C1c1ccncc1.
What is the InChIKey of 3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one?
The InChIKey is DDZQEPUSNJESID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-18-4-3-5-19(16-18)17-26-12-8-21(9-13-26)27-22(20-6-10-25-11-7-20)23(24(27)28)30-15-14-29-2/h3-7,10-11,16,21-23H,8-9,12-15,17H2,1-2H3.
What are the key properties of 3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one?
3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one has a molecular weight of 409.53 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-pyridin-4-ylazetidin-2-one is sourced from PubChem (CID 171142284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).