3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one

C38H38Cl2N6O2 — CID 139224942

IUPAC3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one
SMILESCN(C)c1ccc(C2C(Cl)C(=O)N2c2cccc(CN3CCN=C3c3cccc(N4C(=O)C(Cl)C4c4ccc(N(C)C)cc4)c3)c2)cc1
InChIInChI=1S/C38H38Cl2N6O2/c1-42(2)28-15-11-25(12-16-28)34-32(39)37(47)45(34)30-9-5-7-24(21-30)23-44-20-19-41-36(44)27-8-6-10-31(22-27)46-35(33(40)38(46)48)26-13-17-29(18-14-26)43(3)4/h5-18,21-22,32-35H,19-20,23H2,1-4H3
InChIKeyYPYJBTJXMMVLOI-UHFFFAOYSA-N
MW681.67 g/mol
LogP6.47
Rot. Bonds9

About 3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one

3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one (PubChem CID 139224942) has the molecular formula C38H38Cl2N6O2 and a molecular weight of 681.67 g/mol. Its IUPAC name is 3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one
PubChem CID139224942
Molecular FormulaC38H38Cl2N6O2
Molecular Weight681.67 g/mol
Exact Mass680.24
IUPAC Name3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one
SMILESCN(C)c1ccc(C2C(Cl)C(=O)N2c2cccc(CN3CCN=C3c3cccc(N4C(=O)C(Cl)C4c4ccc(N(C)C)cc4)c3)c2)cc1
InChIInChI=1S/C38H38Cl2N6O2/c1-42(2)28-15-11-25(12-16-28)34-32(39)37(47)45(34)30-9-5-7-24(21-30)23-44-20-19-41-36(44)27-8-6-10-31(22-27)46-35(33(40)38(46)48)26-13-17-29(18-14-26)43(3)4/h5-18,21-22,32-35H,19-20,23H2,1-4H3
InChIKeyYPYJBTJXMMVLOI-UHFFFAOYSA-N
XLogP6.47
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.67
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-3-[3-[[2-[3-[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-1,3-thiazolidin-4-one
CID 139224957
2-(2-hydroxyphenyl)-3-[3-[[2-[3-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-1,3-thiazolidin-4-one
CID 139224958
(3R,4R)-4-[4-(dimethylamino)phenyl]-1-(3-hydroxyphenyl)-3-phenylazetidin-2-one
CID 56595119
3-chloro-4-[4-(dimethylamino)phenyl]-1-[4-(naphthalen-2-ylamino)-1,3-thiazol-2-yl]azetidin-2-one
CID 10503668
N-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]-2-(5-phenyltetrazol-1-yl)acetamide
CID 155543205
(3R,3aR,6aS)-5-benzyl-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 988032
4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol
CID 143526964
3-chloro-4-(4-methoxyphenyl)-1-naphthalen-2-ylazetidin-2-one
CID 11559132
2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746382
2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 15992837
(3S)-3-methyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 97284261
N-[[3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one?
The IUPAC name of 3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one (CID 139224942) is 3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one.
What is the SMILES notation for 3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one?
The canonical SMILES for 3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one is CN(C)c1ccc(C2C(Cl)C(=O)N2c2cccc(CN3CCN=C3c3cccc(N4C(=O)C(Cl)C4c4ccc(N(C)C)cc4)c3)c2)cc1.
What is the InChIKey of 3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one?
The InChIKey is YPYJBTJXMMVLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2N6O2/c1-42(2)28-15-11-25(12-16-28)34-32(39)37(47)45(34)30-9-5-7-24(21-30)23-44-20-19-41-36(44)27-8-6-10-31(22-27)46-35(33(40)38(46)48)26-13-17-29(18-14-26)43(3)4/h5-18,21-22,32-35H,19-20,23H2,1-4H3.
What are the key properties of 3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one?
3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one has a molecular weight of 681.67 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-[[2-[3-[3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenyl]-4-[4-(dimethylamino)phenyl]azetidin-2-one is sourced from PubChem (CID 139224942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).