2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide

C30H40BrN5O2 — CID 23509823

About 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide

2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide (PubChem CID 23509823) has the molecular formula C30H40BrN5O2 and a molecular weight of 582.59 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide
• PubChem CID: 23509823
• Molecular Formula: C30H40BrN5O2
• Molecular Weight: 582.59 g/mol
• Exact Mass: 581.24
• IUPAC Name: 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)NC(C(=O)NCC2CCNCC2)C2CCCCC2)c2cccc(Br)c2)cc1
• InChI: InChI=1S/C30H40BrN5O2/c31-25-8-4-7-24(18-25)26(17-20-9-11-23(12-10-20)28(32)33)29(37)36-27(22-5-2-1-3-6-22)30(38)35-19-21-13-15-34-16-14-21/h4,7-12,18,21-22,26-27,34H,1-3,5-6,13-17,19H2,(H3,32,33)(H,35,38)(H,36,37)
• InChIKey: ZGGWCQYNJSCTRL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 120.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide?

The IUPAC name of 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide (CID 23509823) is 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide.

What is the SMILES notation for 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide?

The canonical SMILES for 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide is [H]/N=C(\N)c1ccc(CC(C(=O)NC(C(=O)NCC2CCNCC2)C2CCCCC2)c2cccc(Br)c2)cc1.

What is the InChIKey of 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide?

The InChIKey is ZGGWCQYNJSCTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrN5O2/c31-25-8-4-7-24(18-25)26(17-20-9-11-23(12-10-20)28(32)33)29(37)36-27(22-5-2-1-3-6-22)30(38)35-19-21-13-15-34-16-14-21/h4,7-12,18,21-22,26-27,34H,1-3,5-6,13-17,19H2,(H3,32,33)(H,35,38)(H,36,37).

What are the key properties of 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide?

2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide has a molecular weight of 582.59 g/mol, XLogP of 4.24, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide is sourced from PubChem (CID 23509823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).