3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride

C37H43Cl3N6O5 — CID 68872406

IUPAC3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride
SMILESCCOc1ccc(C(=O)N(C)C)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1.Cl
InChIInChI=1S/C37H42Cl2N6O5.ClH/c1-4-50-31-14-9-27(36(47)41(2)3)23-30(31)35-40-33(25-5-10-28(38)11-6-25)34(26-7-12-29(39)13-8-26)45(35)37(48)44-17-15-42(16-18-44)24-32(46)43-19-21-49-22-20-43;/h5-14,23,33-34H,4,15-22,24H2,1-3H3;1H/t33-,34+;/m0./s1
InChIKeyWGLVKCAEEQUCRG-XCVPDAMTSA-N
MW758.15 g/mol
LogP5.66
Rot. Bonds8

About 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride

3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride (PubChem CID 68872406) has the molecular formula C37H43Cl3N6O5 and a molecular weight of 758.15 g/mol. Its IUPAC name is 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride
PubChem CID68872406
Molecular FormulaC37H43Cl3N6O5
Molecular Weight758.15 g/mol
Exact Mass756.24
IUPAC Name3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride
SMILESCCOc1ccc(C(=O)N(C)C)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1.Cl
InChIInChI=1S/C37H42Cl2N6O5.ClH/c1-4-50-31-14-9-27(36(47)41(2)3)23-30(31)35-40-33(25-5-10-28(38)11-6-25)34(26-7-12-29(39)13-8-26)45(35)37(48)44-17-15-42(16-18-44)24-32(46)43-19-21-49-22-20-43;/h5-14,23,33-34H,4,15-22,24H2,1-3H3;1H/t33-,34+;/m0./s1
InChIKeyWGLVKCAEEQUCRG-XCVPDAMTSA-N
XLogP5.66
TPSA98.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.15
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride with MolForge

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Related Compounds

5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-fluoro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 68871136
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 87607972
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-morpholin-4-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68871149
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68869795
2-[4-[(5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 70985722
2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 11672330
2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 68579442
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxyphenyl)-4,5-dihydroimidazol-1-yl]-morpholin-4-ylmethanone
CID 10218494
2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 87753839
2-[4-[4,5-bis(4-chlorophenyl)-2-[4-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride
CID 68872958
[3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-methylsulfinylethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxyphenyl]-piperidin-1-ylmethanone
CID 69466893
[2-(4-chloro-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 22720972

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride (CID 68872406) is 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride is CCOc1ccc(C(=O)N(C)C)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1.Cl.
What is the InChIKey of 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is WGLVKCAEEQUCRG-XCVPDAMTSA-N. The full InChI is InChI=1S/C37H42Cl2N6O5.ClH/c1-4-50-31-14-9-27(36(47)41(2)3)23-30(31)35-40-33(25-5-10-28(38)11-6-25)34(26-7-12-29(39)13-8-26)45(35)37(48)44-17-15-42(16-18-44)24-32(46)43-19-21-49-22-20-43;/h5-14,23,33-34H,4,15-22,24H2,1-3H3;1H/t33-,34+;/m0./s1.
What are the key properties of 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride?
3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 758.15 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 68872406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).