1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C14H26F3IN4 — CID 110031468

IUPAC1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/CCC1CCN(CC(F)(F)F)CC1)C1CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-20(12-2-3-12)13(18)19-7-4-11-5-8-21(9-6-11)10-14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19);1H
InChIKeyDXAUSXRMRASSHB-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.68
Rot. Bonds5

About 1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 110031468) has the molecular formula C14H26F3IN4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID110031468
Molecular FormulaC14H26F3IN4
Molecular Weight434.29 g/mol
Exact Mass434.12
IUPAC Name1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/CCC1CCN(CC(F)(F)F)CC1)C1CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-20(12-2-3-12)13(18)19-7-4-11-5-8-21(9-6-11)10-14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19);1H
InChIKeyDXAUSXRMRASSHB-UHFFFAOYSA-N
XLogP2.68
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
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-cyclopropyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 110030671
4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide
CID 111752905
1-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 136921209
1-(1-methoxypropan-2-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111822494
1-cyclopropyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylguanidine
CID 110030051
2-ethyl-1-(1-ethylpiperidin-4-yl)-1-methylguanidine
CID 62361922
1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide
CID 110030763
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
1-ethyl-3-propan-2-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968307
3-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110030278
1-cyclopropyl-1-methyl-2-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
CID 110032359
1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111822481

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 110031468) is 1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is CN(/C(N)=N/CCC1CCN(CC(F)(F)F)CC1)C1CC1.I.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is DXAUSXRMRASSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4.HI/c1-20(12-2-3-12)13(18)19-7-4-11-5-8-21(9-6-11)10-14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19);1H.
What are the key properties of 1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 434.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110031468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).