N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C22H39IN6O — CID 111942084

About N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111942084) has the molecular formula C22H39IN6O and a molecular weight of 530.50 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111942084
• Molecular Formula: C22H39IN6O
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.22
• IUPAC Name: N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCC(=O)N(CC)CC.I
• InChI: InChI=1S/C22H38N6O.HI/c1-5-23-22(24-13-10-21(29)27(6-2)7-3)26-17-19-8-9-20(25-16-19)28-14-11-18(4)12-15-28;/h8-9,16,18H,5-7,10-15,17H2,1-4H3,(H2,23,24,26);1H
• InChIKey: PVAPAMPWDQTIHN-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
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 N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111942084) is N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCC(=O)N(CC)CC.I.

What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is PVAPAMPWDQTIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O.HI/c1-5-23-22(24-13-10-21(29)27(6-2)7-3)26-17-19-8-9-20(25-16-19)28-14-11-18(4)12-15-28;/h8-9,16,18H,5-7,10-15,17H2,1-4H3,(H2,23,24,26);1H.

What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?

N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111942084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).