1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide

C20H33IN4O — CID 111918268

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(C)c1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-16-6-5-9-19(14-16)25-13-11-22-20(21-2)23-17-10-12-24(15-17)18-7-3-4-8-18;/h5-6,9,14,17-18H,3-4,7-8,10-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyGHDCYCJBRUKMNZ-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.17
Rot. Bonds6

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111918268) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111918268
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(C)c1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-16-6-5-9-19(14-16)25-13-11-22-20(21-2)23-17-10-12-24(15-17)18-7-3-4-8-18;/h5-6,9,14,17-18H,3-4,7-8,10-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyGHDCYCJBRUKMNZ-UHFFFAOYSA-N
XLogP3.17
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111918550
1-cyclopropyl-N-[2-(3-methylphenoxy)ethyl]pyrrolidin-3-amine
CID 62982691
2-methyl-1-(2-methylcyclopropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366816
1-cyclopentyl-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110990204
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111919454
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111920103
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123750
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111918331
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111920118
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
CID 111227763

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111918268) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOc1cccc(C)c1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is GHDCYCJBRUKMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-16-6-5-9-19(14-16)25-13-11-22-20(21-2)23-17-10-12-24(15-17)18-7-3-4-8-18;/h5-6,9,14,17-18H,3-4,7-8,10-13,15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111918268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).