1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C18H31IN4O — CID 111946372

IUPAC1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCCC1CCCC1.I
InChIInChI=1S/C18H30N4O.HI/c1-3-19-18(20-12-6-9-15-7-4-5-8-15)22-14-16-10-11-17(23-2)21-13-16;/h10-11,13,15H,3-9,12,14H2,1-2H3,(H2,19,20,22);1H
InChIKeyXIRSKCPVDQBEAE-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.73
Rot. Bonds8

About 1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111946372) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111946372
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCCC1CCCC1.I
InChIInChI=1S/C18H30N4O.HI/c1-3-19-18(20-12-6-9-15-7-4-5-8-15)22-14-16-10-11-17(23-2)21-13-16;/h10-11,13,15H,3-9,12,14H2,1-2H3,(H2,19,20,22);1H
InChIKeyXIRSKCPVDQBEAE-UHFFFAOYSA-N
XLogP3.73
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.73
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-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111946373
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111222676
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111222677
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111404456
N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926923
1-ethyl-3-(2-methoxyethyl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110942461
1-(3-cyclopentylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111946769
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine
CID 111942377
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417594
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407625
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647652
1-cyclopropyl-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 110989321

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111946372) is 1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)nc1)NCCCC1CCCC1.I.
What is the InChIKey of 1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is XIRSKCPVDQBEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-3-19-18(20-12-6-9-15-7-4-5-8-15)22-14-16-10-11-17(23-2)21-13-16;/h10-11,13,15H,3-9,12,14H2,1-2H3,(H2,19,20,22);1H.
What are the key properties of 1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111946372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).