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

C21H33ClIN5O — CID 111917226

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

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111917226) has the molecular formula C21H33ClIN5O and a molecular weight of 533.89 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111917226
• Molecular Formula: C21H33ClIN5O
• Molecular Weight: 533.89 g/mol
• Exact Mass: 533.14
• IUPAC Name: 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCN(C2CC2)C1)NC1CCN(c2cc(Cl)ccc2OC)C1.I
• InChI: InChI=1S/C21H32ClN5O.HI/c1-23-21(24-12-15-7-9-26(13-15)18-4-5-18)25-17-8-10-27(14-17)19-11-16(22)3-6-20(19)28-2;/h3,6,11,15,17-18H,4-5,7-10,12-14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: QFNJATAKTPZCAG-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.89
LogP ≤ 5	3.19
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 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111917226) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CCN(C2CC2)C1)NC1CCN(c2cc(Cl)ccc2OC)C1.I.

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

The InChIKey is QFNJATAKTPZCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O.HI/c1-23-21(24-12-15-7-9-26(13-15)18-4-5-18)25-17-8-10-27(14-17)19-11-16(22)3-6-20(19)28-2;/h3,6,11,15,17-18H,4-5,7-10,12-14H2,1-2H3,(H2,23,24,25);1H.

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

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 533.89 g/mol, XLogP of 3.19, 6 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-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111917226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).