ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone

C15H23NO3 — CID 177155026

IUPACethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone
SMILESCC.Cc1ccc(C(=O)N2CC(C)C2)cc1.O=CO
InChIInChI=1S/C12H15NO.C2H6.CH2O2/c1-9-3-5-11(6-4-9)12(14)13-7-10(2)8-13;1-2;2-1-3/h3-6,10H,7-8H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyURQLTVRTVGFNTJ-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.81
Rot. Bonds1

About ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone

ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone (PubChem CID 177155026) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Nameethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone
PubChem CID177155026
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nameethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone
SMILESCC.Cc1ccc(C(=O)N2CC(C)C2)cc1.O=CO
InChIInChI=1S/C12H15NO.C2H6.CH2O2/c1-9-3-5-11(6-4-9)12(14)13-7-10(2)8-13;1-2;2-1-3/h3-6,10H,7-8H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyURQLTVRTVGFNTJ-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(3-methylazetidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 176864535
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylphenyl)methanone
CID 121451670
1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid
CID 115918184
[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
(4-methylphenyl)-piperazin-4-ium-1-ylmethanone
CID 7016653
(4-aminopiperazin-1-yl)-(4-methylphenyl)methanone
CID 82285874
[4-(ethylamino)-3-methylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 114498414

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone?
The IUPAC name of ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone (CID 177155026) is ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone?
The canonical SMILES for ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone is CC.Cc1ccc(C(=O)N2CC(C)C2)cc1.O=CO.
What is the InChIKey of ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone?
The InChIKey is URQLTVRTVGFNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C2H6.CH2O2/c1-9-3-5-11(6-4-9)12(14)13-7-10(2)8-13;1-2;2-1-3/h3-6,10H,7-8H2,1-2H3;1-2H3;1H,(H,2,3).
What are the key properties of ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone?
ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone has a molecular weight of 265.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 177155026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).