1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide

C21H32F3N5O2 — CID 111871637

IUPAC1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C21H32F3N5O2/c1-2-26-20(27-10-4-12-29-11-3-5-17(14-29)19(25)30)28-13-16-6-8-18(9-7-16)31-15-21(22,23)24/h6-9,17H,2-5,10-15H2,1H3,(H2,25,30)(H2,26,27,28)
InChIKeyLXKROOPSWQFTAH-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.27
Rot. Bonds10

About 1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 111871637) has the molecular formula C21H32F3N5O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID111871637
Molecular FormulaC21H32F3N5O2
Molecular Weight443.51 g/mol
Exact Mass443.25
IUPAC Name1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C21H32F3N5O2/c1-2-26-20(27-10-4-12-29-11-3-5-17(14-29)19(25)30)28-13-16-6-8-18(9-7-16)31-15-21(22,23)24/h6-9,17H,2-5,10-15H2,1H3,(H2,25,30)(H2,26,27,28)
InChIKeyLXKROOPSWQFTAH-UHFFFAOYSA-N
XLogP2.27
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871609
1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111847555
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147955
1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111898407
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872073
1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111183828
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872072
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181682
1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111276460
1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111608860
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872071

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (CID 111871637) is 1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCCN1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is LXKROOPSWQFTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O2/c1-2-26-20(27-10-4-12-29-11-3-5-17(14-29)19(25)30)28-13-16-6-8-18(9-7-16)31-15-21(22,23)24/h6-9,17H,2-5,10-15H2,1H3,(H2,25,30)(H2,26,27,28).
What are the key properties of 1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111871637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).