1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H30F3IN4 — CID 111778524

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C14H29F3N4.HI/c1-6-18-13(19-8-7-14(15,16)17)20-9-10-21(11(2)3)12(4)5;/h11-12H,6-10H2,1-5H3,(H2,18,19,20);1H
InChIKeySBHDQLVOSBZRGV-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.23
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111778524) has the molecular formula C14H30F3IN4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111778524
Molecular FormulaC14H30F3IN4
Molecular Weight438.32 g/mol
Exact Mass438.15
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C14H29F3N4.HI/c1-6-18-13(19-8-7-14(15,16)17)20-9-10-21(11(2)3)12(4)5;/h11-12H,6-10H2,1-5H3,(H2,18,19,20);1H
InChIKeySBHDQLVOSBZRGV-UHFFFAOYSA-N
XLogP3.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.23
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'}

Analyze 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111778524) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is SBHDQLVOSBZRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N4.HI/c1-6-18-13(19-8-7-14(15,16)17)20-9-10-21(11(2)3)12(4)5;/h11-12H,6-10H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 438.32 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111778524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).