1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C24H29F3N4O — CID 111267793

IUPAC1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H29F3N4O/c1-2-28-23(30-17-19-7-6-8-21(15-19)24(25,26)27)29-16-18-9-11-20(12-10-18)22(32)31-13-4-3-5-14-31/h6-12,15H,2-5,13-14,16-17H2,1H3,(H2,28,29,30)
InChIKeyDKPHCPOGXKXXML-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.59
Rot. Bonds6

About 1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267793) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267793
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H29F3N4O/c1-2-28-23(30-17-19-7-6-8-21(15-19)24(25,26)27)29-16-18-9-11-20(12-10-18)22(32)31-13-4-3-5-14-31/h6-12,15H,2-5,13-14,16-17H2,1H3,(H2,28,29,30)
InChIKeyDKPHCPOGXKXXML-UHFFFAOYSA-N
XLogP4.59
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111250362
4-[[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873436
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111635426
1-ethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267486
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111134128
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445
N-[4-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111267559
5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908389
1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267072
1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111149537

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267793) is 1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is DKPHCPOGXKXXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-2-28-23(30-17-19-7-6-8-21(15-19)24(25,26)27)29-16-18-9-11-20(12-10-18)22(32)31-13-4-3-5-14-31/h6-12,15H,2-5,13-14,16-17H2,1H3,(H2,28,29,30).
What are the key properties of 1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 446.52 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).