1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine

C18H28F3N5 — CID 111058937

IUPAC1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
SMILESCC(C)N/C(N)=N/CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H28F3N5/c1-14(2)24-17(22)23-7-4-8-25-9-11-26(12-10-25)16-6-3-5-15(13-16)18(19,20)21/h3,5-6,13-14H,4,7-12H2,1-2H3,(H3,22,23,24)
InChIKeyYXCZCXSMIPRYAN-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.53
Rot. Bonds6

About 1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine

1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine (PubChem CID 111058937) has the molecular formula C18H28F3N5 and a molecular weight of 371.45 g/mol. Its IUPAC name is 1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine.

Molecular Properties

Compound Name1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
PubChem CID111058937
Molecular FormulaC18H28F3N5
Molecular Weight371.45 g/mol
Exact Mass371.23
IUPAC Name1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
SMILESCC(C)N/C(N)=N/CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H28F3N5/c1-14(2)24-17(22)23-7-4-8-25-9-11-26(12-10-25)16-6-3-5-15(13-16)18(19,20)21/h3,5-6,13-14H,4,7-12H2,1-2H3,(H3,22,23,24)
InChIKeyYXCZCXSMIPRYAN-UHFFFAOYSA-N
XLogP2.53
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111058946
1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111058922
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111062348
N-(2-methyl-4-oxopentan-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 51111743
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199208
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine?
The IUPAC name of 1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine (CID 111058937) is 1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine.
What is the SMILES notation for 1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine?
The canonical SMILES for 1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine is CC(C)N/C(N)=N/CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine?
The InChIKey is YXCZCXSMIPRYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5/c1-14(2)24-17(22)23-7-4-8-25-9-11-26(12-10-25)16-6-3-5-15(13-16)18(19,20)21/h3,5-6,13-14H,4,7-12H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine?
1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine has a molecular weight of 371.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine is sourced from PubChem (CID 111058937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).