2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C17H32F3IN4 — CID 109471772

IUPAC2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(C/N=C(\NCC)NCCC(F)(F)F)C(C)C.I
InChIInChI=1S/C17H31F3N4.HI/c1-6-11-24(12-7-2)15(14(4)5)13-23-16(21-8-3)22-10-9-17(18,19)20;/h6-7,14-15H,1-2,8-13H2,3-5H3,(H2,21,22,23);1H
InChIKeyNTHGPWYFSNJZML-UHFFFAOYSA-N
MW476.37 g/mol
LogP3.81
Rot. Bonds11

About 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471772) has the molecular formula C17H32F3IN4 and a molecular weight of 476.37 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471772
Molecular FormulaC17H32F3IN4
Molecular Weight476.37 g/mol
Exact Mass476.16
IUPAC Name2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(C/N=C(\NCC)NCCC(F)(F)F)C(C)C.I
InChIInChI=1S/C17H31F3N4.HI/c1-6-11-24(12-7-2)15(14(4)5)13-23-16(21-8-3)22-10-9-17(18,19)20;/h6-7,14-15H,1-2,8-13H2,3-5H3,(H2,21,22,23);1H
InChIKeyNTHGPWYFSNJZML-UHFFFAOYSA-N
XLogP3.81
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.81
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 71879086
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471773
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472370
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472371
1-Ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110980590
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916106
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916107
1-Ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136926188
3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,2-diamine;hydroiodide
CID 110914803
3-methyl-2-N,2-N-bis(prop-2-enyl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,2-diamine
CID 110914804
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2,3-dimethylguanidine;hydroiodide
CID 110919769
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2,3-dimethylguanidine
CID 110919770

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471772) is 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C=CCN(CC=C)C(C/N=C(\NCC)NCCC(F)(F)F)C(C)C.I.
What is the InChIKey of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is NTHGPWYFSNJZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4.HI/c1-6-11-24(12-7-2)15(14(4)5)13-23-16(21-8-3)22-10-9-17(18,19)20;/h6-7,14-15H,1-2,8-13H2,3-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 476.37 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).