1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C22H32F3N5O — CID 111914432

IUPAC1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C22H32F3N5O/c1-2-26-21(28-19-10-13-29(15-19)16-22(23,24)25)27-14-17-6-8-18(9-7-17)20(31)30-11-4-3-5-12-30/h6-9,19H,2-5,10-16H2,1H3,(H2,26,27,28)
InChIKeyYBEHIFVPUUAYGX-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.00
Rot. Bonds6

About 1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914432) has the molecular formula C22H32F3N5O and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914432
Molecular FormulaC22H32F3N5O
Molecular Weight439.53 g/mol
Exact Mass439.26
IUPAC Name1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C22H32F3N5O/c1-2-26-21(28-19-10-13-29(15-19)16-22(23,24)25)27-14-17-6-8-18(9-7-17)20(31)30-11-4-3-5-12-30/h6-9,19H,2-5,10-16H2,1H3,(H2,26,27,28)
InChIKeyYBEHIFVPUUAYGX-UHFFFAOYSA-N
XLogP3.00
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

N-ethyl-4-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide
CID 111914352
1-cyclopentyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 110991395
2-[(4-bromophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111875697
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
N-[3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111914131
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915048
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914118
1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915602
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914486
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111844338
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111320910

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914432) is 1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is YBEHIFVPUUAYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N5O/c1-2-26-21(28-19-10-13-29(15-19)16-22(23,24)25)27-14-17-6-8-18(9-7-17)20(31)30-11-4-3-5-12-30/h6-9,19H,2-5,10-16H2,1H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 439.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).