1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

C17H29F3IN5O — CID 111239266

IUPAC1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCNc1ncccc1C(F)(F)F.I
InChIInChI=1S/C17H28F3N5O.HI/c1-3-4-12-26-13-6-9-24-16(21-2)25-11-10-23-15-14(17(18,19)20)7-5-8-22-15;/h5,7-8H,3-4,6,9-13H2,1-2H3,(H,22,23)(H2,21,24,25);1H
InChIKeyJEBVVUJQNMKNNH-UHFFFAOYSA-N
MW503.35 g/mol
LogP3.50
Rot. Bonds11

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

1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111239266) has the molecular formula C17H29F3IN5O and a molecular weight of 503.35 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
PubChem CID111239266
Molecular FormulaC17H29F3IN5O
Molecular Weight503.35 g/mol
Exact Mass503.14
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCNc1ncccc1C(F)(F)F.I
InChIInChI=1S/C17H28F3N5O.HI/c1-3-4-12-26-13-6-9-24-16(21-2)25-11-10-23-15-14(17(18,19)20)7-5-8-22-15;/h5,7-8H,3-4,6,9-13H2,1-2H3,(H,22,23)(H2,21,24,25);1H
InChIKeyJEBVVUJQNMKNNH-UHFFFAOYSA-N
XLogP3.50
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 75533380
1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine
CID 75533381
2-methyl-1-(2-methylpropyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111179598
N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
CID 111385124
2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111223842
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111362643
1-butan-2-yl-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110944156
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111216160
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111360463
1-(furan-2-ylmethyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110934323
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111865022
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (CID 111239266) is 1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCCNc1ncccc1C(F)(F)F.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is JEBVVUJQNMKNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5O.HI/c1-3-4-12-26-13-6-9-24-16(21-2)25-11-10-23-15-14(17(18,19)20)7-5-8-22-15;/h5,7-8H,3-4,6,9-13H2,1-2H3,(H,22,23)(H2,21,24,25);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 503.35 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111239266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).