2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride

C15H22Cl2F3N5 — CID 142722464

IUPAC2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
SMILESCC1CCCCN1/C(N)=N/C(N)=N/c1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C15H20F3N5.2ClH/c1-10-5-2-3-8-23(10)14(20)22-13(19)21-12-7-4-6-11(9-12)15(16,17)18;;/h4,6-7,9-10H,2-3,5,8H2,1H3,(H4,19,20,21,22);2*1H
InChIKeyZXKLVVYVRKIRIZ-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.68
Rot. Bonds1

About 2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride

2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride (PubChem CID 142722464) has the molecular formula C15H22Cl2F3N5 and a molecular weight of 400.28 g/mol. Its IUPAC name is 2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
PubChem CID142722464
Molecular FormulaC15H22Cl2F3N5
Molecular Weight400.28 g/mol
Exact Mass399.12
IUPAC Name2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
SMILESCC1CCCCN1/C(N)=N/C(N)=N/c1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C15H20F3N5.2ClH/c1-10-5-2-3-8-23(10)14(20)22-13(19)21-12-7-4-6-11(9-12)15(16,17)18;;/h4,6-7,9-10H,2-3,5,8H2,1H3,(H4,19,20,21,22);2*1H
InChIKeyZXKLVVYVRKIRIZ-UHFFFAOYSA-N
XLogP3.68
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
The IUPAC name of 2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride (CID 142722464) is 2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
The canonical SMILES for 2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride is CC1CCCCN1/C(N)=N/C(N)=N/c1cccc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of 2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
The InChIKey is ZXKLVVYVRKIRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5.2ClH/c1-10-5-2-3-8-23(10)14(20)22-13(19)21-12-7-4-6-11(9-12)15(16,17)18;;/h4,6-7,9-10H,2-3,5,8H2,1H3,(H4,19,20,21,22);2*1H.
What are the key properties of 2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride has a molecular weight of 400.28 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride is sourced from PubChem (CID 142722464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).