[(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride

C28H38Cl2N4O3 — CID 162339207

About [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride

[(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 162339207) has the molecular formula C28H38Cl2N4O3 and a molecular weight of 549.54 g/mol. Its IUPAC name is [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

• Compound Name: [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
• PubChem CID: 162339207
• Molecular Formula: C28H38Cl2N4O3
• Molecular Weight: 549.54 g/mol
• Exact Mass: 548.23
• IUPAC Name: [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
• SMILES: CCOc1cc(OC)ccc1C1=N[C@H](CC(C)C)[C@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C)CC1.Cl
• InChI: InChI=1S/C28H37ClN4O3.ClH/c1-6-36-25-18-22(35-5)11-12-23(25)27-30-24(17-19(2)3)26(20-7-9-21(29)10-8-20)33(27)28(34)32-15-13-31(4)14-16-32;/h7-12,18-19,24,26H,6,13-17H2,1-5H3;1H/t24-,26+;/m1./s1
• InChIKey: ZATYDOMONIFXBS-OTTABGKNSA-N
• XLogP: 5.75
• TPSA: 57.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?

The IUPAC name of [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride (CID 162339207) is [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride.

What is the SMILES notation for [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?

The canonical SMILES for [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride is CCOc1cc(OC)ccc1C1=N[C@H](CC(C)C)[C@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C)CC1.Cl.

What is the InChIKey of [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?

The InChIKey is ZATYDOMONIFXBS-OTTABGKNSA-N. The full InChI is InChI=1S/C28H37ClN4O3.ClH/c1-6-36-25-18-22(35-5)11-12-23(25)27-30-24(17-19(2)3)26(20-7-9-21(29)10-8-20)33(27)28(34)32-15-13-31(4)14-16-32;/h7-12,18-19,24,26H,6,13-17H2,1-5H3;1H/t24-,26+;/m1./s1.

What are the key properties of [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?

[(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 549.54 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 162339207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).