1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C23H32IN5O — CID 111909618

IUPAC1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC2CCCC2)nc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C23H31N5O.HI/c1-24-23(27-19-13-14-28(17-19)20-7-3-2-4-8-20)26-16-18-11-12-22(25-15-18)29-21-9-5-6-10-21;/h2-4,7-8,11-12,15,19,21H,5-6,9-10,13-14,16-17H2,1H3,(H2,24,26,27);1H
InChIKeyZQUINPGYZSVKDT-UHFFFAOYSA-N
MW521.45 g/mol
LogP3.96
Rot. Bonds6

About 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111909618) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111909618
Molecular FormulaC23H32IN5O
Molecular Weight521.45 g/mol
Exact Mass521.17
IUPAC Name1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC2CCCC2)nc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C23H31N5O.HI/c1-24-23(27-19-13-14-28(17-19)20-7-3-2-4-8-20)26-16-18-11-12-22(25-15-18)29-21-9-5-6-10-21;/h2-4,7-8,11-12,15,19,21H,5-6,9-10,13-14,16-17H2,1H3,(H2,24,26,27);1H
InChIKeyZQUINPGYZSVKDT-UHFFFAOYSA-N
XLogP3.96
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918947
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111909613
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923692
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923693
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909052
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111909446
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909616
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111918096
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909759
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111909423
N-methyl-4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111909258

Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111909618) is 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1ccc(OC2CCCC2)nc1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is ZQUINPGYZSVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-24-23(27-19-13-14-28(17-19)20-7-3-2-4-8-20)26-16-18-11-12-22(25-15-18)29-21-9-5-6-10-21;/h2-4,7-8,11-12,15,19,21H,5-6,9-10,13-14,16-17H2,1H3,(H2,24,26,27);1H.
What are the key properties of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111909618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).