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

C19H34F3N5 — CID 111916107

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

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111916107) has the molecular formula C19H34F3N5 and a molecular weight of 389.51 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.

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
• PubChem CID: 111916107
• Molecular Formula: C19H34F3N5
• Molecular Weight: 389.51 g/mol
• Exact Mass: 389.28
• IUPAC Name: 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• SMILES: C=CCN(CC=C)C(CN/C(=N\C)NC1CCN(CC(F)(F)F)C1)C(C)C
• InChI: InChI=1S/C19H34F3N5/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)
• InChIKey: HMPHDNCXNCHFFK-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.51
LogP ≤ 5	2.49
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': '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?

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 (CID 111916107) is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

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?

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 is C=CCN(CC=C)C(CN/C(=N\C)NC1CCN(CC(F)(F)F)C1)C(C)C.

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?

The InChIKey is HMPHDNCXNCHFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5/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).

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?

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 389.51 g/mol, XLogP of 2.49, 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 is sourced from PubChem (CID 111916107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).