N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide

C25H33IN4O2 — CID 10325198

About N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide

N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 10325198) has the molecular formula C25H33IN4O2 and a molecular weight of 548.47 g/mol. Its IUPAC name is N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
• PubChem CID: 10325198
• Molecular Formula: C25H33IN4O2
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.16
• IUPAC Name: N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
• SMILES: COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2cccc(I)n2)CC1
• InChI: InChI=1S/C25H33IN4O2/c1-32-22-11-6-5-10-21(22)29-17-14-28(15-18-29)16-19-30(24-13-7-12-23(26)27-24)25(31)20-8-3-2-4-9-20/h5-7,10-13,20H,2-4,8-9,14-19H2,1H3
• InChIKey: UNGOEPXHZQWLLU-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?

The IUPAC name of N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide (CID 10325198) is N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide.

What is the SMILES notation for N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?

The canonical SMILES for N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide is COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2cccc(I)n2)CC1.

What is the InChIKey of N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?

The InChIKey is UNGOEPXHZQWLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33IN4O2/c1-32-22-11-6-5-10-21(22)29-17-14-28(15-18-29)16-19-30(24-13-7-12-23(26)27-24)25(31)20-8-3-2-4-9-20/h5-7,10-13,20H,2-4,8-9,14-19H2,1H3.

What are the key properties of N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?

N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 548.47 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 10325198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).