N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

C24H31FN4O2 — CID 111185568

IUPACN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(F)c2)CCOCC1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C24H31FN4O2/c1-26-23(29-13-11-28(12-14-29)21-7-2-3-8-22(21)30)27-18-24(9-15-31-16-10-24)19-5-4-6-20(25)17-19/h2-8,17,30H,9-16,18H2,1H3,(H,26,27)
InChIKeyFHLYPKFAXXSOGO-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.98
Rot. Bonds4

About N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111185568) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111185568
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(F)c2)CCOCC1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C24H31FN4O2/c1-26-23(29-13-11-28(12-14-29)21-7-2-3-8-22(21)30)27-18-24(9-15-31-16-10-24)19-5-4-6-20(25)17-19/h2-8,17,30H,9-16,18H2,1H3,(H,26,27)
InChIKeyFHLYPKFAXXSOGO-UHFFFAOYSA-N
XLogP2.98
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
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-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210174
N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184717
4-benzyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959505
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934578
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377637
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377636
1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111890909
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184191
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
CID 86880842
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111185568) is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCC1(c2cccc(F)c2)CCOCC1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is FHLYPKFAXXSOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-26-23(29-13-11-28(12-14-29)21-7-2-3-8-22(21)30)27-18-24(9-15-31-16-10-24)19-5-4-6-20(25)17-19/h2-8,17,30H,9-16,18H2,1H3,(H,26,27).
What are the key properties of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 426.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111185568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).