[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride

C35H45Cl3N4O2 — CID 67012490

IUPAC[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCCOc1cc(C(C)(C)C)ccc1C1(C(=O)N2CCC(N(C)C)CC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.Cl
InChIInChI=1S/C35H44Cl2N4O2.ClH/c1-7-43-30-22-25(34(2,3)4)12-17-29(30)35(33(42)41-20-18-28(19-21-41)40(5)6)38-31(23-8-13-26(36)14-9-23)32(39-35)24-10-15-27(37)16-11-24;/h8-17,22,28,31-32,38-39H,7,18-21H2,1-6H3;1H
InChIKeyKWOBQTKQWISLCD-UHFFFAOYSA-N
MW660.13 g/mol
LogP7.49
Rot. Bonds7

About [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride

[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride (PubChem CID 67012490) has the molecular formula C35H45Cl3N4O2 and a molecular weight of 660.13 g/mol. Its IUPAC name is [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride
PubChem CID67012490
Molecular FormulaC35H45Cl3N4O2
Molecular Weight660.13 g/mol
Exact Mass658.26
IUPAC Name[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCCOc1cc(C(C)(C)C)ccc1C1(C(=O)N2CCC(N(C)C)CC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.Cl
InChIInChI=1S/C35H44Cl2N4O2.ClH/c1-7-43-30-22-25(34(2,3)4)12-17-29(30)35(33(42)41-20-18-28(19-21-41)40(5)6)38-31(23-8-13-26(36)14-9-23)32(39-35)24-10-15-27(37)16-11-24;/h8-17,22,28,31-32,38-39H,7,18-21H2,1-6H3;1H
InChIKeyKWOBQTKQWISLCD-UHFFFAOYSA-N
XLogP7.49
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.13
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
CID 87843281
[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978990
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidin-2-yl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 87887389
2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-2-(2-methoxyethylamino)acetaldehyde
CID 87887356
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 87845971
4,5-bis(4-chlorophenyl)-N-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-N-piperidin-4-ylimidazolidine-2-carboxamide
CID 87887247
[(4R,5S)-2-(4-chloro-2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone;hydrochloride
CID 69466831
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 69467254
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide
CID 87845957
2-[2-[4-[(4S,5R)-2-(4-acetyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde;hydrochloride
CID 87846870
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 87845072
[4,5-bis(4-chlorophenyl)-2-(4-ethyl-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978963

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride (CID 67012490) is [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride is CCOc1cc(C(C)(C)C)ccc1C1(C(=O)N2CCC(N(C)C)CC2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.Cl.
What is the InChIKey of [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is KWOBQTKQWISLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44Cl2N4O2.ClH/c1-7-43-30-22-25(34(2,3)4)12-17-29(30)35(33(42)41-20-18-28(19-21-41)40(5)6)38-31(23-8-13-26(36)14-9-23)32(39-35)24-10-15-27(37)16-11-24;/h8-17,22,28,31-32,38-39H,7,18-21H2,1-6H3;1H.
What are the key properties of [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride?
[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 660.13 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 67012490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).