1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride

C30H47Cl3F3N5O — CID 155565679

IUPAC1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride
SMILESCl.Cl.Cl.N/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIInChI=1S/C30H44F3N5O.3ClH/c31-30(32,33)27-15-13-26(14-16-27)25-36-29(34)35-17-7-9-19-38-22-20-37(21-23-38)18-8-2-1-3-10-24-39-28-11-5-4-6-12-28;;;/h4-6,11-16H,1-3,7-10,17-25H2,(H3,34,35,36);3*1H
InChIKeyAXTAIFWVJGOPOM-UHFFFAOYSA-N
MW657.09 g/mol
LogP6.80
Rot. Bonds16

About 1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride

1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride (PubChem CID 155565679) has the molecular formula C30H47Cl3F3N5O and a molecular weight of 657.09 g/mol. Its IUPAC name is 1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride.

Molecular Properties

Compound Name1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride
PubChem CID155565679
Molecular FormulaC30H47Cl3F3N5O
Molecular Weight657.09 g/mol
Exact Mass655.28
IUPAC Name1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride
SMILESCl.Cl.Cl.N/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1
InChIInChI=1S/C30H44F3N5O.3ClH/c31-30(32,33)27-15-13-26(14-16-27)25-36-29(34)35-17-7-9-19-38-22-20-37(21-23-38)18-8-2-1-3-10-24-39-28-11-5-4-6-12-28;;;/h4-6,11-16H,1-3,7-10,17-25H2,(H3,34,35,36);3*1H
InChIKeyAXTAIFWVJGOPOM-UHFFFAOYSA-N
XLogP6.80
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.09
LogP ≤ 56.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride?
The IUPAC name of 1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride (CID 155565679) is 1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride.
What is the SMILES notation for 1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride?
The canonical SMILES for 1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride is Cl.Cl.Cl.N/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride?
The InChIKey is AXTAIFWVJGOPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F3N5O.3ClH/c31-30(32,33)27-15-13-26(14-16-27)25-36-29(34)35-17-7-9-19-38-22-20-37(21-23-38)18-8-2-1-3-10-24-39-28-11-5-4-6-12-28;;;/h4-6,11-16H,1-3,7-10,17-25H2,(H3,34,35,36);3*1H.
What are the key properties of 1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride?
1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride has a molecular weight of 657.09 g/mol, XLogP of 6.80, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride is sourced from PubChem (CID 155565679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).