N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide

C20H26F3IN4 — CID 111984918

IUPACN'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)N1CCN(Cc2cccc3ccccc23)CC1.I
InChIInChI=1S/C20H25F3N4.HI/c1-24-19(25-10-9-20(21,22)23)27-13-11-26(12-14-27)15-17-7-4-6-16-5-2-3-8-18(16)17;/h2-8H,9-15H2,1H3,(H,24,25);1H
InChIKeyQWNSJZSRBOLSBJ-UHFFFAOYSA-N
MW506.35 g/mol
LogP4.10
Rot. Bonds4

About N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111984918) has the molecular formula C20H26F3IN4 and a molecular weight of 506.35 g/mol. Its IUPAC name is N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111984918
Molecular FormulaC20H26F3IN4
Molecular Weight506.35 g/mol
Exact Mass506.12
IUPAC NameN'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)N1CCN(Cc2cccc3ccccc23)CC1.I
InChIInChI=1S/C20H25F3N4.HI/c1-24-19(25-10-9-20(21,22)23)27-13-11-26(12-14-27)15-17-7-4-6-16-5-2-3-8-18(16)17;/h2-8H,9-15H2,1H3,(H,24,25);1H
InChIKeyQWNSJZSRBOLSBJ-UHFFFAOYSA-N
XLogP4.10
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111984919
N'-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111984739
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111518151
N'-methyl-4-phenyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111546845
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367076
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
N'-methyl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111466142
4-(2-methoxyphenyl)-N'-methyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983705
N-butyl-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 6468013
2,2-dimethyl-N-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]propanamide
CID 37216695

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide (CID 111984918) is N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCC(F)(F)F)N1CCN(Cc2cccc3ccccc23)CC1.I.
What is the InChIKey of N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QWNSJZSRBOLSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4.HI/c1-24-19(25-10-9-20(21,22)23)27-13-11-26(12-14-27)15-17-7-4-6-16-5-2-3-8-18(16)17;/h2-8H,9-15H2,1H3,(H,24,25);1H.
What are the key properties of N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111984918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).