1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C18H28F3IN4 — CID 109404912

IUPAC1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C18H27F3N4.HI/c1-3-23-17(24-11-9-14-8-10-22-12-13(14)2)25-16-6-4-15(5-7-16)18(19,20)21;/h8,10,12,15-16H,3-7,9,11H2,1-2H3,(H2,23,24,25);1H
InChIKeyPTVCFLHUJAMFPV-UHFFFAOYSA-N
MW484.35 g/mol
LogP4.23
Rot. Bonds5

About 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 109404912) has the molecular formula C18H28F3IN4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID109404912
Molecular FormulaC18H28F3IN4
Molecular Weight484.35 g/mol
Exact Mass484.13
IUPAC Name1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C18H27F3N4.HI/c1-3-23-17(24-11-9-14-8-10-22-12-13(14)2)25-16-6-4-15(5-7-16)18(19,20)21;/h8,10,12,15-16H,3-7,9,11H2,1-2H3,(H2,23,24,25);1H
InChIKeyPTVCFLHUJAMFPV-UHFFFAOYSA-N
XLogP4.23
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopropylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404855
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405358
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405460
methyl 4-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 109405366
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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401195
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405634
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109406099
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109406321
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 109405301
2-(3-cyclopentylpropyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407164

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 109404912) is 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccncc1C)NC1CCC(C(F)(F)F)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is PTVCFLHUJAMFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4.HI/c1-3-23-17(24-11-9-14-8-10-22-12-13(14)2)25-16-6-4-15(5-7-16)18(19,20)21;/h8,10,12,15-16H,3-7,9,11H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 484.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 109404912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).