3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride

C16H24Cl2F3N5O — CID 142722397

IUPAC3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
SMILESCC1CCCN(/C(N)=N/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)C1.Cl.Cl
InChIInChI=1S/C16H22F3N5O.2ClH/c1-11-3-2-8-24(10-11)15(21)23-14(20)22-9-12-4-6-13(7-5-12)25-16(17,18)19;;/h4-7,11H,2-3,8-10H2,1H3,(H4,20,21,22,23);2*1H
InChIKeyMLJXCNQJQGHQKN-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.29
Rot. Bonds3

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

3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride (PubChem CID 142722397) has the molecular formula C16H24Cl2F3N5O and a molecular weight of 430.30 g/mol. Its IUPAC name is 3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
PubChem CID142722397
Molecular FormulaC16H24Cl2F3N5O
Molecular Weight430.30 g/mol
Exact Mass429.13
IUPAC Name3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
SMILESCC1CCCN(/C(N)=N/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)C1.Cl.Cl
InChIInChI=1S/C16H22F3N5O.2ClH/c1-11-3-2-8-24(10-11)15(21)23-14(20)22-9-12-4-6-13(7-5-12)25-16(17,18)19;;/h4-7,11H,2-3,8-10H2,1H3,(H4,20,21,22,23);2*1H
InChIKeyMLJXCNQJQGHQKN-UHFFFAOYSA-N
XLogP3.29
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513643
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78093565
3-methyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123330653
N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide;hydrochloride
CID 158187066
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394
4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111030232
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
3-methyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048077
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
The IUPAC name of 3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride (CID 142722397) is 3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride.
What is the SMILES notation for 3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
The canonical SMILES for 3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride is CC1CCCN(/C(N)=N/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)C1.Cl.Cl.
What is the InChIKey of 3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
The InChIKey is MLJXCNQJQGHQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O.2ClH/c1-11-3-2-8-24(10-11)15(21)23-14(20)22-9-12-4-6-13(7-5-12)25-16(17,18)19;;/h4-7,11H,2-3,8-10H2,1H3,(H4,20,21,22,23);2*1H.
What are the key properties of 3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride?
3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride has a molecular weight of 430.30 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride is sourced from PubChem (CID 142722397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).