N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C20H32F3N7 — CID 109377155

IUPACN'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccnc1N1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H32F3N7/c1-16(20(21,22)23)28-11-13-30(14-12-28)19(24-2)26-15-17-5-4-6-25-18(17)29-9-7-27(3)8-10-29/h4-6,16H,7-15H2,1-3H3,(H,24,26)
InChIKeyFVBUUMRXFFEQMV-UHFFFAOYSA-N
MW427.52 g/mol
LogP1.48
Rot. Bonds4

About N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377155) has the molecular formula C20H32F3N7 and a molecular weight of 427.52 g/mol. Its IUPAC name is N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377155
Molecular FormulaC20H32F3N7
Molecular Weight427.52 g/mol
Exact Mass427.27
IUPAC NameN'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccnc1N1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H32F3N7/c1-16(20(21,22)23)28-11-13-30(14-12-28)19(24-2)26-15-17-5-4-6-25-18(17)29-9-7-27(3)8-10-29/h4-6,16H,7-15H2,1-3H3,(H,24,26)
InChIKeyFVBUUMRXFFEQMV-UHFFFAOYSA-N
XLogP1.48
TPSA50.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-N-[(2-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378636
2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111204454
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378695
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743846
N-[(2-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378656
4-(3-methoxyphenyl)-N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111291180
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144466
N',2,2-trimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
CID 109488207
N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377526
N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378552
N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377639
N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960675

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377155) is N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCc1cccnc1N1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is FVBUUMRXFFEQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N7/c1-16(20(21,22)23)28-11-13-30(14-12-28)19(24-2)26-15-17-5-4-6-25-18(17)29-9-7-27(3)8-10-29/h4-6,16H,7-15H2,1-3H3,(H,24,26).
What are the key properties of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 427.52 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).