1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C17H33F3N4O — CID 111713157

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H33F3N4O/c1-3-5-14(7-9-25)10-22-16(21-4-2)23-11-15-6-8-24(12-15)13-17(18,19)20/h14-15,25H,3-13H2,1-2H3,(H2,21,22,23)
InChIKeyRCGYPYCBIRTQRW-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.22
Rot. Bonds10

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111713157) has the molecular formula C17H33F3N4O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111713157
Molecular FormulaC17H33F3N4O
Molecular Weight366.47 g/mol
Exact Mass366.26
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H33F3N4O/c1-3-5-14(7-9-25)10-22-16(21-4-2)23-11-15-6-8-24(12-15)13-17(18,19)20/h14-15,25H,3-13H2,1-2H3,(H2,21,22,23)
InChIKeyRCGYPYCBIRTQRW-UHFFFAOYSA-N
XLogP2.22
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111712478
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111869826
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111714646
tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111712831
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109470892
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111320068
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109493352
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111715294
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111325746
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111127846
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111713157) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCCC(CCO)C/N=C(\NCC)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is RCGYPYCBIRTQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O/c1-3-5-14(7-9-25)10-22-16(21-4-2)23-11-15-6-8-24(12-15)13-17(18,19)20/h14-15,25H,3-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 366.47 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111713157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).