1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide

C16H28IN3O — CID 110054555

IUPAC1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccco1)NC1CCCC(C)C1.I
InChIInChI=1S/C16H27N3O.HI/c1-3-17-16(18-10-9-15-8-5-11-20-15)19-14-7-4-6-13(2)12-14;/h5,8,11,13-14H,3-4,6-7,9-10,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyZMLFKFQSBMQALA-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.57
Rot. Bonds5

About 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 110054555) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide
PubChem CID110054555
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccco1)NC1CCCC(C)C1.I
InChIInChI=1S/C16H27N3O.HI/c1-3-17-16(18-10-9-15-8-5-11-20-15)19-14-7-4-6-13(2)12-14;/h5,8,11,13-14H,3-4,6-7,9-10,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyZMLFKFQSBMQALA-UHFFFAOYSA-N
XLogP3.57
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.57
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-ethyl-2-[2-(furan-2-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 110054148
1-ethyl-2-(2-hydroxyethyl)-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 111990596
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 109394247
1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110057085
1-cyclohexyl-3-cyclopropyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 119115657
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 110055715
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 110054165
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110055376
1-[2-(furan-2-yl)ethyl]-2-propyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 110054153
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110055200
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)guanidine
CID 110060922
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide (CID 110054555) is 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CCc1ccco1)NC1CCCC(C)C1.I.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is ZMLFKFQSBMQALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-3-17-16(18-10-9-15-8-5-11-20-15)19-14-7-4-6-13(2)12-14;/h5,8,11,13-14H,3-4,6-7,9-10,12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide?
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.57, 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-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 110054555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).