4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C20H33IN4O2S — CID 111514485

IUPAC4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C20H32N4O2S.HI/c1-21-19(22-16-20(27-3)7-13-26-14-8-20)24-11-9-23(10-12-24)17-5-4-6-18(15-17)25-2;/h4-6,15H,7-14,16H2,1-3H3,(H,21,22);1H
InChIKeyIHQYZCPIHDZNHC-UHFFFAOYSA-N
MW520.48 g/mol
LogP2.92
Rot. Bonds5

About 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111514485) has the molecular formula C20H33IN4O2S and a molecular weight of 520.48 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111514485
Molecular FormulaC20H33IN4O2S
Molecular Weight520.48 g/mol
Exact Mass520.14
IUPAC Name4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C20H32N4O2S.HI/c1-21-19(22-16-20(27-3)7-13-26-14-8-20)24-11-9-23(10-12-24)17-5-4-6-18(15-17)25-2;/h4-6,15H,7-14,16H2,1-3H3,(H,21,22);1H
InChIKeyIHQYZCPIHDZNHC-UHFFFAOYSA-N
XLogP2.92
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 52.92
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
4-(3-methoxyphenyl)-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290172
4-(3-methoxyphenyl)-N'-methyl-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111289996
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
4-[(4-chlorophenyl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516096
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111517302
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111493455
N-[[4-(methoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111289968
N-(5-methoxypentyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290233
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516988
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512720
N-cyclobutyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119153328

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111514485) is 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(SC)CCOCC1)N1CCN(c2cccc(OC)c2)CC1.I.
What is the InChIKey of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IHQYZCPIHDZNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.HI/c1-21-19(22-16-20(27-3)7-13-26-14-8-20)24-11-9-23(10-12-24)17-5-4-6-18(15-17)25-2;/h4-6,15H,7-14,16H2,1-3H3,(H,21,22);1H.
What are the key properties of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 520.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111514485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).