1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

C21H35IN6O2 — CID 111735206

About 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111735206) has the molecular formula C21H35IN6O2 and a molecular weight of 530.46 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111735206
• Molecular Formula: C21H35IN6O2
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.19
• IUPAC Name: 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)N1CCC(COC)C1.I
• InChI: InChI=1S/C21H34N6O2.HI/c1-3-23-21(27-11-8-16(13-27)15-29-2)25-12-17-6-4-9-24-20(17)26-10-5-7-18(14-26)19(22)28;/h4,6,9,16,18H,3,5,7-8,10-15H2,1-2H3,(H2,22,28)(H,23,25);1H
• InChIKey: ADECCYHNMFNOIG-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 96.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (CID 111735206) is 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)N1CCC(COC)C1.I.

What is the InChIKey of 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The InChIKey is ADECCYHNMFNOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2.HI/c1-3-23-21(27-11-8-16(13-27)15-29-2)25-12-17-6-4-9-24-20(17)26-10-5-7-18(14-26)19(22)28;/h4,6,9,16,18H,3,5,7-8,10-15H2,1-2H3,(H2,22,28)(H,23,25);1H.

What are the key properties of 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 530.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111735206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).