1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

C20H33IN4O2 — CID 111918550

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-21-20(22-12-14-26-19-9-7-18(25-2)8-10-19)23-16-11-13-24(15-16)17-5-3-4-6-17;/h7-10,16-17H,3-6,11-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyPTBBNSSNKJXOSR-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.87
Rot. Bonds7

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111918550) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111918550
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-21-20(22-12-14-26-19-9-7-18(25-2)8-10-19)23-16-11-13-24(15-16)17-5-3-4-6-17;/h7-10,16-17H,3-6,11-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyPTBBNSSNKJXOSR-UHFFFAOYSA-N
XLogP2.87
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111918268
1-cyclopentyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110991331
1-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110933580
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111919573
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111919697
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111919454
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111919835
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111920118
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318730
1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990870
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111920103

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111918550) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1ccc(OC)cc1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is PTBBNSSNKJXOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-21-20(22-12-14-26-19-9-7-18(25-2)8-10-19)23-16-11-13-24(15-16)17-5-3-4-6-17;/h7-10,16-17H,3-6,11-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111918550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).