3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C18H19ClN2O3 — CID 121187849

IUPAC3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(CCC(=O)N2CC(N3C(=O)C4CC4C3=O)C2)ccc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-10-6-11(2-4-15(10)19)3-5-16(22)20-8-12(9-20)21-17(23)13-7-14(13)18(21)24/h2,4,6,12-14H,3,5,7-9H2,1H3
InChIKeySUFXRCGIDWNNKT-UHFFFAOYSA-N
MW346.81 g/mol
LogP1.80
Rot. Bonds4

About 3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 121187849) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID121187849
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(CCC(=O)N2CC(N3C(=O)C4CC4C3=O)C2)ccc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-10-6-11(2-4-15(10)19)3-5-16(22)20-8-12(9-20)21-17(23)13-7-14(13)18(21)24/h2,4,6,12-14H,3,5,7-9H2,1H3
InChIKeySUFXRCGIDWNNKT-UHFFFAOYSA-N
XLogP1.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 145472611
3-(4-chloro-3-methylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178598
3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593024
3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one
CID 129356427
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155129
2-(4-chloro-3-methylphenyl)-1-piperazin-1-ylethanone
CID 82511840
3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 91814731
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120742082
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178593
3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 63762363

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 121187849) is 3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(CCC(=O)N2CC(N3C(=O)C4CC4C3=O)C2)ccc1Cl.
What is the InChIKey of 3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is SUFXRCGIDWNNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-10-6-11(2-4-15(10)19)3-5-16(22)20-8-12(9-20)21-17(23)13-7-14(13)18(21)24/h2,4,6,12-14H,3,5,7-9H2,1H3.
What are the key properties of 3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 346.81 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-chloro-3-methylphenyl)propanoyl]azetidin-3-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 121187849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).