N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H36F3IN6 — CID 109378276

IUPACN'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H35F3N6.HI/c1-16(18(19,20)21)26-12-14-27(15-13-26)17(22-2)23-6-4-5-7-25-10-8-24(3)9-11-25;/h16H,4-15H2,1-3H3,(H,22,23);1H
InChIKeyAQFNPTLNFULVRB-UHFFFAOYSA-N
MW520.43 g/mol
LogP1.78
Rot. Bonds6

About N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378276) has the molecular formula C18H36F3IN6 and a molecular weight of 520.43 g/mol. Its IUPAC name is N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378276
Molecular FormulaC18H36F3IN6
Molecular Weight520.43 g/mol
Exact Mass520.20
IUPAC NameN'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H35F3N6.HI/c1-16(18(19,20)21)26-12-14-27(15-13-26)17(22-2)23-6-4-5-7-25-10-8-24(3)9-11-25;/h16H,4-15H2,1-3H3,(H,22,23);1H
InChIKeyAQFNPTLNFULVRB-UHFFFAOYSA-N
XLogP1.78
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378276) is N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AQFNPTLNFULVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F3N6.HI/c1-16(18(19,20)21)26-12-14-27(15-13-26)17(22-2)23-6-4-5-7-25-10-8-24(3)9-11-25;/h16H,4-15H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 520.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).