N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide

C21H29IN4O2 — CID 110962160

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)c1OC)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C21H28N4O2.HI/c1-22-21(23-16-17-8-7-11-19(26-2)20(17)27-3)25-14-12-24(13-15-25)18-9-5-4-6-10-18;/h4-11H,12-16H2,1-3H3,(H,22,23);1H
InChIKeyWEEDUTISJZHAPE-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.22
Rot. Bonds5

About N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide

N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110962160) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110962160
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)c1OC)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C21H28N4O2.HI/c1-22-21(23-16-17-8-7-11-19(26-2)20(17)27-3)25-14-12-24(13-15-25)18-9-5-4-6-10-18;/h4-11H,12-16H2,1-3H3,(H,22,23);1H
InChIKeyWEEDUTISJZHAPE-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164128
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947675
N-[(2,3-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738665
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961082
N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961031
N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735834
4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165022
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N'-methyl-4-pyrimidin-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111207128
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111242282
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961581
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745038

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 110962160) is N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccc(OC)c1OC)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is WEEDUTISJZHAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-22-21(23-16-17-8-7-11-19(26-2)20(17)27-3)25-14-12-24(13-15-25)18-9-5-4-6-10-18;/h4-11H,12-16H2,1-3H3,(H,22,23);1H.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).