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

C20H30F3N5O2 — CID 111847555

IUPAC1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C20H30F3N5O2/c1-2-25-19(26-10-6-12-28-11-5-8-16(14-28)18(24)29)27-13-15-7-3-4-9-17(15)30-20(21,22)23/h3-4,7,9,16H,2,5-6,8,10-14H2,1H3,(H2,24,29)(H2,25,26,27)
InChIKeyCFDUBSNVXHCVKK-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.23
Rot. Bonds9

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

1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 111847555) has the molecular formula C20H30F3N5O2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID111847555
Molecular FormulaC20H30F3N5O2
Molecular Weight429.49 g/mol
Exact Mass429.24
IUPAC Name1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C20H30F3N5O2/c1-2-25-19(26-10-6-12-28-11-5-8-16(14-28)18(24)29)27-13-15-7-3-4-9-17(15)30-20(21,22)23/h3-4,7,9,16H,2,5-6,8,10-14H2,1H3,(H2,24,29)(H2,25,26,27)
InChIKeyCFDUBSNVXHCVKK-UHFFFAOYSA-N
XLogP2.23
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.23
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-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848189
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848188
1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111871637
1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111898407
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847868
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848365
1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848137
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848100
1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111577975
1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848136
1-[3-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111677012
1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111635532

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide (CID 111847555) is 1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCCN1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is CFDUBSNVXHCVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O2/c1-2-25-19(26-10-6-12-28-11-5-8-16(14-28)18(24)29)27-13-15-7-3-4-9-17(15)30-20(21,22)23/h3-4,7,9,16H,2,5-6,8,10-14H2,1H3,(H2,24,29)(H2,25,26,27).
What are the key properties of 1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 2.23, 9 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'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111847555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).