2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C21H35F3IN5O — CID 111856871

IUPAC2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCc1ccc(COCC(F)(F)F)cc1.I
InChIInChI=1S/C21H34F3N5O.HI/c1-25-20(26-9-3-4-10-29-13-11-28(2)12-14-29)27-15-18-5-7-19(8-6-18)16-30-17-21(22,23)24;/h5-8H,3-4,9-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyMEGNGUARXJBWKY-UHFFFAOYSA-N
MW557.44 g/mol
LogP3.08
Rot. Bonds10

About 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111856871) has the molecular formula C21H35F3IN5O and a molecular weight of 557.44 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111856871
Molecular FormulaC21H35F3IN5O
Molecular Weight557.44 g/mol
Exact Mass557.18
IUPAC Name2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCc1ccc(COCC(F)(F)F)cc1.I
InChIInChI=1S/C21H34F3N5O.HI/c1-25-20(26-9-3-4-10-29-13-11-28(2)12-14-29)27-15-18-5-7-19(8-6-18)16-30-17-21(22,23)24;/h5-8H,3-4,9-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyMEGNGUARXJBWKY-UHFFFAOYSA-N
XLogP3.08
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 53.08
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

2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857478
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856552
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111692331
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856515
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111858022
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856807
ethyl 4-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111857761
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857947
2-methyl-1-pent-3-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111587912

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111856871) is 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCN(C)CC1)NCc1ccc(COCC(F)(F)F)cc1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MEGNGUARXJBWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N5O.HI/c1-25-20(26-9-3-4-10-29-13-11-28(2)12-14-29)27-15-18-5-7-19(8-6-18)16-30-17-21(22,23)24;/h5-8H,3-4,9-17H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 557.44 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).