N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide

C24H33F3N4O — CID 145237535

IUPACN'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide
SMILESC=C/C(=N\CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)N/C(=C\C)C(F)(F)F
InChIInChI=1S/C24H33F3N4O/c1-3-21(24(25,26)27)29-22(4-2)28-19-23(10-16-32-17-11-23)31-14-12-30(13-15-31)18-20-8-6-5-7-9-20/h3-9H,2,10-19H2,1H3,(H,28,29)/b21-3-
InChIKeyJQCNWBBRHWVYAE-OSSHXBFKSA-N
MW450.55 g/mol
LogP3.99
Rot. Bonds7

About N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide

N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide (PubChem CID 145237535) has the molecular formula C24H33F3N4O and a molecular weight of 450.55 g/mol. Its IUPAC name is N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide.

Molecular Properties

Compound NameN'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide
PubChem CID145237535
Molecular FormulaC24H33F3N4O
Molecular Weight450.55 g/mol
Exact Mass450.26
IUPAC NameN'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide
SMILESC=C/C(=N\CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)N/C(=C\C)C(F)(F)F
InChIInChI=1S/C24H33F3N4O/c1-3-21(24(25,26)27)29-22(4-2)28-19-23(10-16-32-17-11-23)31-14-12-30(13-15-31)18-20-8-6-5-7-9-20/h3-9H,2,10-19H2,1H3,(H,28,29)/b21-3-
InChIKeyJQCNWBBRHWVYAE-OSSHXBFKSA-N
XLogP3.99
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.99
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'}

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Related Compounds

N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 126539749
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide
CID 139462052
[1-(4-benzylpiperazin-1-yl)cyclopropyl]methanol
CID 126508832
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 126539387
2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 126539757
4-benzyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959505
N-[[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]methyl]-N-phenylpropanamide
CID 126539476
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-methoxy-N-phenylacetamide
CID 137371296
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-(5-fluoro-3-pyridinyl)propanamide
CID 126508959
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 137371452
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide
CID 126509782
N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-4-phenyloxane-4-carboxamide
CID 29140903

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide?
The IUPAC name of N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide (CID 145237535) is N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide.
What is the SMILES notation for N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide?
The canonical SMILES for N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide is C=C/C(=N\CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)N/C(=C\C)C(F)(F)F.
What is the InChIKey of N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide?
The InChIKey is JQCNWBBRHWVYAE-OSSHXBFKSA-N. The full InChI is InChI=1S/C24H33F3N4O/c1-3-21(24(25,26)27)29-22(4-2)28-19-23(10-16-32-17-11-23)31-14-12-30(13-15-31)18-20-8-6-5-7-9-20/h3-9H,2,10-19H2,1H3,(H,28,29)/b21-3-.
What are the key properties of N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide?
N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide has a molecular weight of 450.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide is sourced from PubChem (CID 145237535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).