(2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one

C16H22ClNO — CID 66767073

IUPAC(2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one
SMILESCC1CN(C[C@@H](C(=O)C(C)C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNO/c1-11(2)16(19)15(10-18-8-12(3)9-18)13-4-6-14(17)7-5-13/h4-7,11-12,15H,8-10H2,1-3H3/t15-/m1/s1
InChIKeyCNFDTVDACLYDMU-OAHLLOKOSA-N
MW279.81 g/mol
LogP3.60
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one

(2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one (PubChem CID 66767073) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one
PubChem CID66767073
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one
SMILESCC1CN(C[C@@H](C(=O)C(C)C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNO/c1-11(2)16(19)15(10-18-8-12(3)9-18)13-4-6-14(17)7-5-13/h4-7,11-12,15H,8-10H2,1-3H3/t15-/m1/s1
InChIKeyCNFDTVDACLYDMU-OAHLLOKOSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 59670883
(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 59670677
2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 71133249
(2R)-2-(4-chlorophenyl)-1-(4-fluoropiperidin-1-yl)-4-methylpentan-3-one
CID 59670872
(2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one
CID 59670900
1-[(2R)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]azetidin-3-amine
CID 66767419
(2R)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(4-methylpiperidin-1-yl)pentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-(4-methylpiperidin-1-yl)pentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one
CID 161350586
2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one
CID 58458140
1-[(2R)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperidin-4-ol
CID 58458342
1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
CID 58458387
1-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperidin-4-ol
CID 58458138
3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
CID 77427140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one (CID 66767073) is (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one is CC1CN(C[C@@H](C(=O)C(C)C)c2ccc(Cl)cc2)C1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one?
The InChIKey is CNFDTVDACLYDMU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11(2)16(19)15(10-18-8-12(3)9-18)13-4-6-14(17)7-5-13/h4-7,11-12,15H,8-10H2,1-3H3/t15-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one?
(2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one has a molecular weight of 279.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one is sourced from PubChem (CID 66767073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).