1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone

C29H37ClN4O4 — CID 58735103

About 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone

1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone (PubChem CID 58735103) has the molecular formula C29H37ClN4O4 and a molecular weight of 541.09 g/mol. Its IUPAC name is 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 58735103
• Molecular Formula: C29H37ClN4O4
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.25
• IUPAC Name: 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
• SMILES: CCC[C@H]1N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)N2CCN(C(C)=O)CC2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H37ClN4O4/c1-6-7-25-27(21-8-10-22(30)11-9-21)34(29(36)33-16-14-32(15-17-33)20(4)35)28(31-25)24-13-12-23(37-5)18-26(24)38-19(2)3/h8-13,18-19,25,27H,6-7,14-17H2,1-5H3/t25-,27+/m1/s1
• InChIKey: VYPPETKUUIUNKH-VPUSJEBWSA-N
• XLogP: 5.39
• TPSA: 74.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone (CID 58735103) is 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone is CCC[C@H]1N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)N2CCN(C(C)=O)CC2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is VYPPETKUUIUNKH-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H37ClN4O4/c1-6-7-25-27(21-8-10-22(30)11-9-21)34(29(36)33-16-14-32(15-17-33)20(4)35)28(31-25)24-13-12-23(37-5)18-26(24)38-19(2)3/h8-13,18-19,25,27H,6-7,14-17H2,1-5H3/t25-,27+/m1/s1.

What are the key properties of 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone?

1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 541.09 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58735103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).