1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide

C19H31F3IN5O — CID 111058946

IUPAC1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C19H30F3N5O.HI/c1-15(14-28-2)25-18(23)24-7-4-8-26-9-11-27(12-10-26)17-6-3-5-16(13-17)19(20,21)22;/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H3,23,24,25);1H
InChIKeyOIBHLIYIFILPBN-UHFFFAOYSA-N
MW529.39 g/mol
LogP2.77
Rot. Bonds8

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

1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide (PubChem CID 111058946) has the molecular formula C19H31F3IN5O and a molecular weight of 529.39 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
PubChem CID111058946
Molecular FormulaC19H31F3IN5O
Molecular Weight529.39 g/mol
Exact Mass529.15
IUPAC Name1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C19H30F3N5O.HI/c1-15(14-28-2)25-18(23)24-7-4-8-26-9-11-27(12-10-26)17-6-3-5-16(13-17)19(20,21)22;/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H3,23,24,25);1H
InChIKeyOIBHLIYIFILPBN-UHFFFAOYSA-N
XLogP2.77
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 111058937
1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111062348
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
2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111807935
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073084
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111092749

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide (CID 111058946) is 1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?
The InChIKey is OIBHLIYIFILPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O.HI/c1-15(14-28-2)25-18(23)24-7-4-8-26-9-11-27(12-10-26)17-6-3-5-16(13-17)19(20,21)22;/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide has a molecular weight of 529.39 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111058946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).