1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H37IN4O3 — CID 111919032

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C22H36N4O3.HI/c1-5-23-22(25-17-10-11-26(15-17)18-8-6-7-9-18)24-14-16-12-20(28-3)21(29-4)13-19(16)27-2;/h12-13,17-18H,5-11,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyKYKHMNBRQDVMDA-UHFFFAOYSA-N
MW532.47 g/mol
LogP3.40
Rot. Bonds8

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111919032) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111919032
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C22H36N4O3.HI/c1-5-23-22(25-17-10-11-26(15-17)18-8-6-7-9-18)24-14-16-12-20(28-3)21(29-4)13-19(16)27-2;/h12-13,17-18H,5-11,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyKYKHMNBRQDVMDA-UHFFFAOYSA-N
XLogP3.40
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111919034
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111919503
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111919035
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111919550
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111919940
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111920170
1-(1-cyclohexylpiperidin-3-yl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111995841
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111919980
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111919791
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111918726

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111919032) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KYKHMNBRQDVMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-5-23-22(25-17-10-11-26(15-17)18-8-6-7-9-18)24-14-16-12-20(28-3)21(29-4)13-19(16)27-2;/h12-13,17-18H,5-11,14-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111919032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).