4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide

C19H31FN4O4S — CID 111517761

IUPAC4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C19H31FN4O4S/c1-21-19(22-6-11-28-12-13-29(3,25)26)24-9-7-23(8-10-24)15-16-4-5-18(27-2)17(20)14-16/h4-5,14H,6-13,15H2,1-3H3,(H,21,22)
InChIKeyLTQDJZKQXASZBF-UHFFFAOYSA-N
MW430.55 g/mol
LogP0.59
Rot. Bonds9

About 4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide

4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide (PubChem CID 111517761) has the molecular formula C19H31FN4O4S and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide
PubChem CID111517761
Molecular FormulaC19H31FN4O4S
Molecular Weight430.55 g/mol
Exact Mass430.21
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C19H31FN4O4S/c1-21-19(22-6-11-28-12-13-29(3,25)26)24-9-7-23(8-10-24)15-16-4-5-18(27-2)17(20)14-16/h4-5,14H,6-13,15H2,1-3H3,(H,21,22)
InChIKeyLTQDJZKQXASZBF-UHFFFAOYSA-N
XLogP0.59
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111517760
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517606
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111303297
N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516164
2-[[butylamino-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367492
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111512709
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512710
2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111367479
N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111512533
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111517656
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111513028
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide
CID 166218714

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide (CID 111517761) is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCOCCS(C)(=O)=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide?
The InChIKey is LTQDJZKQXASZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O4S/c1-21-19(22-6-11-28-12-13-29(3,25)26)24-9-7-23(8-10-24)15-16-4-5-18(27-2)17(20)14-16/h4-5,14H,6-13,15H2,1-3H3,(H,21,22).
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide?
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide has a molecular weight of 430.55 g/mol, XLogP of 0.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111517761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).