2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde

C29H40N4O2 — CID 158348416

About 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde

2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde (PubChem CID 158348416) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde
• PubChem CID: 158348416
• Molecular Formula: C29H40N4O2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.32
• IUPAC Name: 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde
• SMILES: Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCN(CC=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C29H40N4O2/c1-21-20-30-27(31-21)26(35)18-23-6-7-24(19-25(23)22-8-10-28(2,3)11-9-22)29(4,5)33-14-12-32(13-15-33)16-17-34/h6-8,17,19-20H,9-16,18H2,1-5H3,(H,30,31)
• InChIKey: KYPKXJZLBCDPJU-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde?

The IUPAC name of 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde (CID 158348416) is 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde is Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCN(CC=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde?

The InChIKey is KYPKXJZLBCDPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-21-20-30-27(31-21)26(35)18-23-6-7-24(19-25(23)22-8-10-28(2,3)11-9-22)29(4,5)33-14-12-32(13-15-33)16-17-34/h6-8,17,19-20H,9-16,18H2,1-5H3,(H,30,31).

What are the key properties of 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde?

2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde has a molecular weight of 476.67 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 158348416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).