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

C19H37F3N6 — CID 109376715

IUPACN-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN1CCN(CCCCN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H37F3N6/c1-4-25-9-11-26(12-10-25)8-6-5-7-24-18(23-3)28-15-13-27(14-16-28)17(2)19(20,21)22/h17H,4-16H2,1-3H3,(H,23,24)
InChIKeyWARVRSQPOBDGRF-UHFFFAOYSA-N
MW406.54 g/mol
LogP1.55
Rot. Bonds7

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

N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376715) has the molecular formula C19H37F3N6 and a molecular weight of 406.54 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376715
Molecular FormulaC19H37F3N6
Molecular Weight406.54 g/mol
Exact Mass406.30
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN1CCN(CCCCN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H37F3N6/c1-4-25-9-11-26(12-10-25)8-6-5-7-24-18(23-3)28-15-13-27(14-16-28)17(2)19(20,21)22/h17H,4-16H2,1-3H3,(H,23,24)
InChIKeyWARVRSQPOBDGRF-UHFFFAOYSA-N
XLogP1.55
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 51.55
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376715) is N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN1CCN(CCCCN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is WARVRSQPOBDGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F3N6/c1-4-25-9-11-26(12-10-25)8-6-5-7-24-18(23-3)28-15-13-27(14-16-28)17(2)19(20,21)22/h17H,4-16H2,1-3H3,(H,23,24).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 406.54 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).