1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide

C20H32ClIN4O2 — CID 111917410

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111917410) has the molecular formula C20H32ClIN4O2 and a molecular weight of 522.86 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111917410
• Molecular Formula: C20H32ClIN4O2
• Molecular Weight: 522.86 g/mol
• Exact Mass: 522.13
• IUPAC Name: 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CC1)NC1CCN(c2cc(Cl)ccc2OC)C1.I
• InChI: InChI=1S/C20H31ClN4O2.HI/c1-22-20(23-9-3-11-27-14-15-4-5-15)24-17-8-10-25(13-17)18-12-16(21)6-7-19(18)26-2;/h6-7,12,15,17H,3-5,8-11,13-14H2,1-2H3,(H2,22,23,24);1H
• InChIKey: FREBTFCKTCPXTL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.86
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111917410) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NC1CCN(c2cc(Cl)ccc2OC)C1.I.

What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is FREBTFCKTCPXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O2.HI/c1-22-20(23-9-3-11-27-14-15-4-5-15)24-17-8-10-25(13-17)18-12-16(21)6-7-19(18)26-2;/h6-7,12,15,17H,3-5,8-11,13-14H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 522.86 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111917410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).