[3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone

C21H28N2O4 — CID 125178800

IUPAC[3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone
SMILESCc1cccc(OC2CN(C(=O)C3CCN(C(=O)[C@@H]4CCCO4)CC3)C2)c1
InChIInChI=1S/C21H28N2O4/c1-15-4-2-5-17(12-15)27-18-13-23(14-18)20(24)16-7-9-22(10-8-16)21(25)19-6-3-11-26-19/h2,4-5,12,16,18-19H,3,6-11,13-14H2,1H3/t19-/m0/s1
InChIKeyVALUXLIROFHIBB-IBGZPJMESA-N
MW372.47 g/mol
LogP2.00
Rot. Bonds4

About [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone

[3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone (PubChem CID 125178800) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone
PubChem CID125178800
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone
SMILESCc1cccc(OC2CN(C(=O)C3CCN(C(=O)[C@@H]4CCCO4)CC3)C2)c1
InChIInChI=1S/C21H28N2O4/c1-15-4-2-5-17(12-15)27-18-13-23(14-18)20(24)16-7-9-22(10-8-16)21(25)19-6-3-11-26-19/h2,4-5,12,16,18-19H,3,6-11,13-14H2,1H3/t19-/m0/s1
InChIKeyVALUXLIROFHIBB-IBGZPJMESA-N
XLogP2.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

[3-(4-methylphenoxy)azetidin-1-yl]-[1-(oxolane-2-carbonyl)piperidin-4-yl]methanone
CID 90652723
[3-(3-methylphenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)methanone
CID 154823366
(3S)-3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidine-1-carboxamide
CID 97113057
N-[4-(3-methylphenoxy)phenyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 51945143
3-methyl-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]benzamide
CID 110819733
1-[(3R)-3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 97202927
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 31085477
N-[4-(3-methylphenoxy)phenyl]-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 42897369
1-[4-[1-(oxolane-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 113003827
(3,4-dimethylphenyl)-[1-(oxolane-2-carbonyl)piperidin-4-yl]methanone
CID 110394194
(3-methylpiperidin-1-yl)-[1-(oxolane-2-carbonyl)piperidin-4-yl]methanone
CID 113005814
[3-(3-methoxyphenoxy)azetidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 72893956

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone (CID 125178800) is [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone is Cc1cccc(OC2CN(C(=O)C3CCN(C(=O)[C@@H]4CCCO4)CC3)C2)c1.
What is the InChIKey of [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone?
The InChIKey is VALUXLIROFHIBB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15-4-2-5-17(12-15)27-18-13-23(14-18)20(24)16-7-9-22(10-8-16)21(25)19-6-3-11-26-19/h2,4-5,12,16,18-19H,3,6-11,13-14H2,1H3/t19-/m0/s1.
What are the key properties of [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone?
[3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone has a molecular weight of 372.47 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenoxy)azetidin-1-yl]-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 125178800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).