1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C19H35F3IN5 — CID 111916106

About 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111916106) has the molecular formula C19H35F3IN5 and a molecular weight of 517.42 g/mol. Its IUPAC name is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111916106
• Molecular Formula: C19H35F3IN5
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.19
• IUPAC Name: 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C=CCN(CC=C)C(CN/C(=N\C)NC1CCN(CC(F)(F)F)C1)C(C)C.I
• InChI: InChI=1S/C19H34F3N5.HI/c1-6-9-27(10-7-2)17(15(3)4)12-24-18(23-5)25-16-8-11-26(13-16)14-19(20,21)22;/h6-7,15-17H,1-2,8-14H2,3-5H3,(H2,23,24,25);1H
• InChIKey: UAPWTCMKWCZIPA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111916106) is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C=CCN(CC=C)C(CN/C(=N\C)NC1CCN(CC(F)(F)F)C1)C(C)C.I.

What is the InChIKey of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is UAPWTCMKWCZIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5.HI/c1-6-9-27(10-7-2)17(15(3)4)12-24-18(23-5)25-16-8-11-26(13-16)14-19(20,21)22;/h6-7,15-17H,1-2,8-14H2,3-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 517.42 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111916106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).