1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C21H36IN5 — CID 109406099

IUPAC1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)NC1CCN(CC2CCCC2)C1.I
InChIInChI=1S/C21H35N5.HI/c1-3-23-21(24-12-9-19-8-11-22-14-17(19)2)25-20-10-13-26(16-20)15-18-6-4-5-7-18;/h8,11,14,18,20H,3-7,9-10,12-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyIRZBGXVFRXPGOL-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.37
Rot. Bonds7

About 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109406099) has the molecular formula C21H36IN5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109406099
Molecular FormulaC21H36IN5
Molecular Weight485.46 g/mol
Exact Mass485.20
IUPAC Name1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)NC1CCN(CC2CCCC2)C1.I
InChIInChI=1S/C21H35N5.HI/c1-3-23-21(24-12-9-19-8-11-22-14-17(19)2)25-20-10-13-26(16-20)15-18-6-4-5-7-18;/h8,11,14,18,20H,3-7,9-10,12-13,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyIRZBGXVFRXPGOL-UHFFFAOYSA-N
XLogP3.37
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405358
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405634
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405460
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405461
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404820
1-(1-cyclopropylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404855
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 109405301
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109406321
methyl 4-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 109405366
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109404912
1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405842
1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405933

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109406099) is 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccncc1C)NC1CCN(CC2CCCC2)C1.I.
What is the InChIKey of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is IRZBGXVFRXPGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5.HI/c1-3-23-21(24-12-9-19-8-11-22-14-17(19)2)25-20-10-13-26(16-20)15-18-6-4-5-7-18;/h8,11,14,18,20H,3-7,9-10,12-13,15-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 485.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109406099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).