3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one

C21H25N3O3 — CID 14735331

IUPAC3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one
SMILESCOc1ccc(/N=C/C2C(CN(C)C)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25N3O3/c1-23(2)14-19-20(13-22-15-5-9-17(26-3)10-6-15)24(21(19)25)16-7-11-18(27-4)12-8-16/h5-13,19-20H,14H2,1-4H3/b22-13+
InChIKeySPFGGQTXPHAUET-LPYMAVHISA-N
MW367.45 g/mol
LogP3.00
Rot. Bonds7

About 3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one

3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one (PubChem CID 14735331) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one
PubChem CID14735331
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one
SMILESCOc1ccc(/N=C/C2C(CN(C)C)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25N3O3/c1-23(2)14-19-20(13-22-15-5-9-17(26-3)10-6-15)24(21(19)25)16-7-11-18(27-4)12-8-16/h5-13,19-20H,14H2,1-4H3/b22-13+
InChIKeySPFGGQTXPHAUET-LPYMAVHISA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100932719
(3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one
CID 92661024
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate
CID 10590255
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101007675
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 100932718

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one?
The IUPAC name of 3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one (CID 14735331) is 3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one is COc1ccc(/N=C/C2C(CN(C)C)C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one?
The InChIKey is SPFGGQTXPHAUET-LPYMAVHISA-N. The full InChI is InChI=1S/C21H25N3O3/c1-23(2)14-19-20(13-22-15-5-9-17(26-3)10-6-15)24(21(19)25)16-7-11-18(27-4)12-8-16/h5-13,19-20H,14H2,1-4H3/b22-13+.
What are the key properties of 3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one?
3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one has a molecular weight of 367.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one is sourced from PubChem (CID 14735331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).