1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

C20H27ClIN5O2 — CID 111925510

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (PubChem CID 111925510) has the molecular formula C20H27ClIN5O2 and a molecular weight of 531.83 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• PubChem CID: 111925510
• Molecular Formula: C20H27ClIN5O2
• Molecular Weight: 531.83 g/mol
• Exact Mass: 531.09
• IUPAC Name: 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(Cl)nc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C20H26ClN5O2.HI/c1-22-20(24-12-14-4-5-19(21)23-11-14)25-15-6-7-26(13-15)16-8-17(27-2)10-18(9-16)28-3;/h4-5,8-11,15H,6-7,12-13H2,1-3H3,(H2,22,24,25);1H
• InChIKey: QUTGCFUSMAWZOC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.83
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (CID 111925510) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)nc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.

What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The InChIKey is QUTGCFUSMAWZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2.HI/c1-22-20(24-12-14-4-5-19(21)23-11-14)25-15-6-7-26(13-15)16-8-17(27-2)10-18(9-16)28-3;/h4-5,8-11,15H,6-7,12-13H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide has a molecular weight of 531.83 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111925510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).