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

C14H28F3IN4 — CID 109474512

IUPAC1-[2-[cyclopropyl(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)C1CC1.I
InChIInChI=1S/C14H27F3N4.HI/c1-4-18-13(19-8-7-14(15,16)17)20-9-10-21(11(2)3)12-5-6-12;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyHZPJEAPNLRRMRZ-UHFFFAOYSA-N
MW436.30 g/mol
LogP2.98
Rot. Bonds8

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

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474512) has the molecular formula C14H28F3IN4 and a molecular weight of 436.30 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474512
Molecular FormulaC14H28F3IN4
Molecular Weight436.30 g/mol
Exact Mass436.13
IUPAC Name1-[2-[cyclopropyl(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)C1CC1.I
InChIInChI=1S/C14H27F3N4.HI/c1-4-18-13(19-8-7-14(15,16)17)20-9-10-21(11(2)3)12-5-6-12;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyHZPJEAPNLRRMRZ-UHFFFAOYSA-N
XLogP2.98
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 52.98
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'}

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Related Compounds

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110976015
2-(3-butoxypropyl)-1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111240091
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925955
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901956
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642588
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314970
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495559
1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778682
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217242
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247659
2-cyclopentyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109471268
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970487

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474512) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(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)C1CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is HZPJEAPNLRRMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4.HI/c1-4-18-13(19-8-7-14(15,16)17)20-9-10-21(11(2)3)12-5-6-12;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 436.30 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).