4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide

C14H19F3N6O — CID 121358281

IUPAC4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide
SMILESCN1CCN(/C(N)=N/C(N)=N/c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C14H19F3N6O/c1-22-5-7-23(8-6-22)13(19)21-12(18)20-10-3-2-4-11(9-10)24-14(15,16)17/h2-4,9H,5-8H2,1H3,(H4,18,19,20,21)
InChIKeyCVHULPQNZSKUKQ-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.09
Rot. Bonds2

About 4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide

4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide (PubChem CID 121358281) has the molecular formula C14H19F3N6O and a molecular weight of 344.34 g/mol. Its IUPAC name is 4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide
PubChem CID121358281
Molecular FormulaC14H19F3N6O
Molecular Weight344.34 g/mol
Exact Mass344.16
IUPAC Name4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide
SMILESCN1CCN(/C(N)=N/C(N)=N/c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C14H19F3N6O/c1-22-5-7-23(8-6-22)13(19)21-12(18)20-10-3-2-4-11(9-10)24-14(15,16)17/h2-4,9H,5-8H2,1H3,(H4,18,19,20,21)
InChIKeyCVHULPQNZSKUKQ-UHFFFAOYSA-N
XLogP1.09
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 156631545
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470
1-N',4-N'-bis[N'-(3-methoxyphenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide
CID 134152566
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78092899
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 118055936
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
N'-[N'-[3-chloro-4-(trifluoromethoxy)phenyl]carbamimidoyl]aziridine-1-carboximidamide
CID 86343735
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123271421
N'-[N'-[3-chloro-5-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 172764388
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 123730024

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide?
The IUPAC name of 4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide (CID 121358281) is 4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide is CN1CCN(/C(N)=N/C(N)=N/c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide?
The InChIKey is CVHULPQNZSKUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6O/c1-22-5-7-23(8-6-22)13(19)21-12(18)20-10-3-2-4-11(9-10)24-14(15,16)17/h2-4,9H,5-8H2,1H3,(H4,18,19,20,21).
What are the key properties of 4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide?
4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide has a molecular weight of 344.34 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide is sourced from PubChem (CID 121358281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).