2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H24F3IN4O — CID 109471720

IUPAC2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCCC(F)(F)F.I
InChIInChI=1S/C16H23F3N4O.HI/c1-2-20-15(21-8-7-16(17,18)19)23-10-13-5-6-14(22-9-13)24-11-12-3-4-12;/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H2,20,21,23);1H
InChIKeyLNZVVVUJXSJNMH-UHFFFAOYSA-N
MW472.29 g/mol
LogP3.50
Rot. Bonds8

About 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471720) has the molecular formula C16H24F3IN4O and a molecular weight of 472.29 g/mol. Its IUPAC name is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471720
Molecular FormulaC16H24F3IN4O
Molecular Weight472.29 g/mol
Exact Mass472.09
IUPAC Name2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCCC(F)(F)F.I
InChIInChI=1S/C16H23F3N4O.HI/c1-2-20-15(21-8-7-16(17,18)19)23-10-13-5-6-14(22-9-13)24-11-12-3-4-12;/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H2,20,21,23);1H
InChIKeyLNZVVVUJXSJNMH-UHFFFAOYSA-N
XLogP3.50
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 53.50
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

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110917759
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine
CID 110917760
1-tert-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110965092
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111868456
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111232155
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005135
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689158
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192781
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181554
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611386
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472219
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 111214113

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471720) is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is LNZVVVUJXSJNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O.HI/c1-2-20-15(21-8-7-16(17,18)19)23-10-13-5-6-14(22-9-13)24-11-12-3-4-12;/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H2,20,21,23);1H.
What are the key properties of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 472.29 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).