4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane

C23H22Cl2N4O — CID 171631293

IUPAC4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane
SMILESCC.Cc1cnc2n1C(C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H16Cl2N4O.C2H6/c1-13-12-25-20-26(18-8-16(22)7-17(23)9-18)19(28)21(2,27(13)20)10-14-3-5-15(11-24)6-4-14;1-2/h3-9,12H,10H2,1-2H3;1-2H3
InChIKeyYTINJSKPCXPAOI-UHFFFAOYSA-N
MW441.36 g/mol
LogP6.03
Rot. Bonds3

About 4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane

4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane (PubChem CID 171631293) has the molecular formula C23H22Cl2N4O and a molecular weight of 441.36 g/mol. Its IUPAC name is 4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane.

Molecular Properties

Compound Name4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane
PubChem CID171631293
Molecular FormulaC23H22Cl2N4O
Molecular Weight441.36 g/mol
Exact Mass440.12
IUPAC Name4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane
SMILESCC.Cc1cnc2n1C(C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H16Cl2N4O.C2H6/c1-13-12-25-20-26(18-8-16(22)7-17(23)9-18)19(28)21(2,27(13)20)10-14-3-5-15(11-24)6-4-14;1-2/h3-9,12H,10H2,1-2H3;1-2H3
InChIKeyYTINJSKPCXPAOI-UHFFFAOYSA-N
XLogP6.03
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile
CID 142041703
5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride
CID 22596162
7-(3,5-dichlorophenyl)-3,5-dimethyl-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazol-6-one;ethane
CID 171631564
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile
CID 11317514
2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide
CID 22596170
tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate
CID 58431255
(5R)-5-[(4-bromophenyl)methyl]-7-(3-chloro-5-methylphenyl)-3-iodo-5-methylimidazo[1,2-a]imidazol-6-one
CID 59881484
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 18338045
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
CID 59923705
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 59923816
(5R)-5-[[4-(4-cyanopyrimidin-5-yl)phenyl]methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
CID 11999231
(5R)-5-[(4-cyanophenyl)methyl]-N-[1-[[1-[4-[(cyclopropanecarbonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 67390530

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane?
The IUPAC name of 4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane (CID 171631293) is 4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane.
What is the SMILES notation for 4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane?
The canonical SMILES for 4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane is CC.Cc1cnc2n1C(C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane?
The InChIKey is YTINJSKPCXPAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O.C2H6/c1-13-12-25-20-26(18-8-16(22)7-17(23)9-18)19(28)21(2,27(13)20)10-14-3-5-15(11-24)6-4-14;1-2/h3-9,12H,10H2,1-2H3;1-2H3.
What are the key properties of 4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane?
4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane has a molecular weight of 441.36 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane is sourced from PubChem (CID 171631293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).