1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

C18H30F3N7 — CID 111775066

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C18H30F3N7/c1-22-16(23-8-6-14-28-12-4-2-3-5-13-28)25-10-11-26-17-24-9-7-15(27-17)18(19,20)21/h7,9H,2-6,8,10-14H2,1H3,(H2,22,23,25)(H,24,26,27)
InChIKeyLUGYXDIDLBKBHN-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.34
Rot. Bonds8

About 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111775066) has the molecular formula C18H30F3N7 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111775066
Molecular FormulaC18H30F3N7
Molecular Weight401.48 g/mol
Exact Mass401.25
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C18H30F3N7/c1-22-16(23-8-6-14-28-12-4-2-3-5-13-28)25-10-11-26-17-24-9-7-15(27-17)18(19,20)21/h7,9H,2-6,8,10-14H2,1H3,(H2,22,23,25)(H,24,26,27)
InChIKeyLUGYXDIDLBKBHN-UHFFFAOYSA-N
XLogP2.34
TPSA77.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773683
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111775308
1-(3-ethoxypropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111773602
2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111772178
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773789
2-methyl-1-(2-phenoxyethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111771517
N-tert-butyl-2-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111776179
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111775491
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111774452
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111775654
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616259
(3R)-1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperidine-3-carboxamide
CID 94819135

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111775066) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is C/N=C(/NCCCN1CCCCCC1)NCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is LUGYXDIDLBKBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N7/c1-22-16(23-8-6-14-28-12-4-2-3-5-13-28)25-10-11-26-17-24-9-7-15(27-17)18(19,20)21/h7,9H,2-6,8,10-14H2,1H3,(H2,22,23,25)(H,24,26,27).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 401.48 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111775066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).