(4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one

C24H30N2O3 — CID 162066764

IUPAC(4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
SMILESC=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(OCCN(C)C)c1
InChIInChI=1S/C24H30N2O3/c1-15-8-9-19(13-21(15)29-11-10-25(5)6)23-18(4)24(27)26(23)20-12-16(2)17(3)22(14-20)28-7/h8-9,12-14,23H,4,10-11H2,1-3,5-7H3/t23-/m1/s1
InChIKeyLGUMOZBTEMWZGQ-HSZRJFAPSA-N
MW394.52 g/mol
LogP4.20
Rot. Bonds7

About (4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one

(4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one (PubChem CID 162066764) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
PubChem CID162066764
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
SMILESC=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(OCCN(C)C)c1
InChIInChI=1S/C24H30N2O3/c1-15-8-9-19(13-21(15)29-11-10-25(5)6)23-18(4)24(27)26(23)20-12-16(2)17(3)22(14-20)28-7/h8-9,12-14,23H,4,10-11H2,1-3,5-7H3/t23-/m1/s1
InChIKeyLGUMOZBTEMWZGQ-HSZRJFAPSA-N
XLogP4.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(3-ethoxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
CID 158271797
[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate
CID 158497839
[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate
CID 160846411
(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one
CID 131974459
4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 155387203
(4S)-4-(3-amino-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-2-[4-methyl-3-(sulfamoylamino)phenyl]-4-oxoazetidine;sulfamoyl chloride
CID 160879512
(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one
CID 159236415
(4S)-3-methylidene-4-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974451
4-(3-fluoro-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 137456510
(3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine
CID 167601353
bis[bis(trimethylsilyl)amino]tin;methyl 5-[(1S)-2-ethoxycarbonyl-1-(3-methoxy-4,5-dimethylanilino)prop-2-enyl]-2-methylbenzoate;methyl 5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylbenzoate
CID 159382249
(3R,4S)-4-(3-butoxy-4-methoxyphenyl)-3-hydroxy-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-butoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 158608754

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one?
The IUPAC name of (4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one (CID 162066764) is (4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one.
What is the SMILES notation for (4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one?
The canonical SMILES for (4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one is C=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(OCCN(C)C)c1.
What is the InChIKey of (4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one?
The InChIKey is LGUMOZBTEMWZGQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-15-8-9-19(13-21(15)29-11-10-25(5)6)23-18(4)24(27)26(23)20-12-16(2)17(3)22(14-20)28-7/h8-9,12-14,23H,4,10-11H2,1-3,5-7H3/t23-/m1/s1.
What are the key properties of (4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one?
(4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one has a molecular weight of 394.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one is sourced from PubChem (CID 162066764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).