N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H38F3IN6 — CID 109377534

IUPACN-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.I
InChIInChI=1S/C19H37F3N6.HI/c1-5-25-6-8-26(9-7-25)15-16(2)14-24-18(23-4)28-12-10-27(11-13-28)17(3)19(20,21)22;/h16-17H,5-15H2,1-4H3,(H,23,24);1H
InChIKeyNPCWNWFAANHTCW-UHFFFAOYSA-N
MW534.45 g/mol
LogP2.02
Rot. Bonds6

About N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377534) has the molecular formula C19H38F3IN6 and a molecular weight of 534.45 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377534
Molecular FormulaC19H38F3IN6
Molecular Weight534.45 g/mol
Exact Mass534.22
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.I
InChIInChI=1S/C19H37F3N6.HI/c1-5-25-6-8-26(9-7-25)15-16(2)14-24-18(23-4)28-12-10-27(11-13-28)17(3)19(20,21)22;/h16-17H,5-15H2,1-4H3,(H,23,24);1H
InChIKeyNPCWNWFAANHTCW-UHFFFAOYSA-N
XLogP2.02
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377534) is N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN1CCN(CC(C)CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.I.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NPCWNWFAANHTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F3N6.HI/c1-5-25-6-8-26(9-7-25)15-16(2)14-24-18(23-4)28-12-10-27(11-13-28)17(3)19(20,21)22;/h16-17H,5-15H2,1-4H3,(H,23,24);1H.
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 534.45 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).