1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride

C16H25Cl2F3N4 — CID 22500411

IUPAC1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
SMILESCl.Cl.N/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCCN1CCCC1
InChIInChI=1S/C16H23F3N4.2ClH/c17-16(18,19)14-6-4-13(5-7-14)12-22-15(20)21-8-3-11-23-9-1-2-10-23;;/h4-7H,1-3,8-12H2,(H3,20,21,22);2*1H
InChIKeyXATSPNUQXSSCDN-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.44
Rot. Bonds6

About 1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride

1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride (PubChem CID 22500411) has the molecular formula C16H25Cl2F3N4 and a molecular weight of 401.30 g/mol. Its IUPAC name is 1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
PubChem CID22500411
Molecular FormulaC16H25Cl2F3N4
Molecular Weight401.30 g/mol
Exact Mass400.14
IUPAC Name1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
SMILESCl.Cl.N/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCCN1CCCC1
InChIInChI=1S/C16H23F3N4.2ClH/c17-16(18,19)14-6-4-13(5-7-14)12-22-15(20)21-8-3-11-23-9-1-2-10-23;;/h4-7H,1-3,8-12H2,(H3,20,21,22);2*1H
InChIKeyXATSPNUQXSSCDN-UHFFFAOYSA-N
XLogP3.44
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500555
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111040863
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039001
2-(3-morpholin-4-ylpropyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111027382
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111597841
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
3-piperidin-1-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propan-1-amine
CID 58788403
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070801

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
The IUPAC name of 1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride (CID 22500411) is 1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride.
What is the SMILES notation for 1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
The canonical SMILES for 1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride is Cl.Cl.N/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCCN1CCCC1.
What is the InChIKey of 1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
The InChIKey is XATSPNUQXSSCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4.2ClH/c17-16(18,19)14-6-4-13(5-7-14)12-22-15(20)21-8-3-11-23-9-1-2-10-23;;/h4-7H,1-3,8-12H2,(H3,20,21,22);2*1H.
What are the key properties of 1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride has a molecular weight of 401.30 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride is sourced from PubChem (CID 22500411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).