3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide

C24H47IN6O — CID 111993882

About 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide

3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide (PubChem CID 111993882) has the molecular formula C24H47IN6O and a molecular weight of 562.59 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
• PubChem CID: 111993882
• Molecular Formula: C24H47IN6O
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.29
• IUPAC Name: 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
• SMILES: C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCCC(C(=O)NC(C)C)C1.I
• InChI: InChI=1S/C24H46N6O.HI/c1-19(2)27-22(31)20-9-8-10-21(17-20)28-23(25-3)26-18-24(11-15-29(4)16-12-24)30-13-6-5-7-14-30;/h19-21H,5-18H2,1-4H3,(H,27,31)(H2,25,26,28);1H
• InChIKey: GHIFGLHIXNDZJH-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 72.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?

The IUPAC name of 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide (CID 111993882) is 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide.

What is the SMILES notation for 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?

The canonical SMILES for 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide is C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCCC(C(=O)NC(C)C)C1.I.

What is the InChIKey of 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?

The InChIKey is GHIFGLHIXNDZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N6O.HI/c1-19(2)27-22(31)20-9-8-10-21(17-20)28-23(25-3)26-18-24(11-15-29(4)16-12-24)30-13-6-5-7-14-30;/h19-21H,5-18H2,1-4H3,(H,27,31)(H2,25,26,28);1H.

What are the key properties of 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?

3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide has a molecular weight of 562.59 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111993882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).