1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C17H35F3IN5 — CID 111018970

IUPAC1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCCN(C)CC(F)(F)F)NCC)CC1.I
InChIInChI=1S/C17H34F3N5.HI/c1-4-10-25-12-7-15(8-13-25)23-16(21-5-2)22-9-6-11-24(3)14-17(18,19)20;/h15H,4-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyXPWCNZOLCXQMQW-UHFFFAOYSA-N
MW493.40 g/mol
LogP2.92
Rot. Bonds9

About 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111018970) has the molecular formula C17H35F3IN5 and a molecular weight of 493.40 g/mol. Its IUPAC name is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111018970
Molecular FormulaC17H35F3IN5
Molecular Weight493.40 g/mol
Exact Mass493.19
IUPAC Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCCN(C)CC(F)(F)F)NCC)CC1.I
InChIInChI=1S/C17H34F3N5.HI/c1-4-10-25-12-7-15(8-13-25)23-16(21-5-2)22-9-6-11-24(3)14-17(18,19)20;/h15H,4-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyXPWCNZOLCXQMQW-UHFFFAOYSA-N
XLogP2.92
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 52.92
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

2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 84584165
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214100
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214101
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376110
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376122
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376123
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376134
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376180
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376181
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376204
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376205

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111018970) is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CCCN(C)CC(F)(F)F)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is XPWCNZOLCXQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34F3N5.HI/c1-4-10-25-12-7-15(8-13-25)23-16(21-5-2)22-9-6-11-24(3)14-17(18,19)20;/h15H,4-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 493.40 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111018970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).