4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

C21H36IN5O — CID 111242058

IUPAC4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1CCN(C)CC1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C21H35N5O.HI/c1-22-21(23-11-8-18-9-12-24(2)13-10-18)26-16-14-25(15-17-26)19-4-6-20(27-3)7-5-19;/h4-7,18H,8-17H2,1-3H3,(H,22,23);1H
InChIKeyBWRNQJKNPVBYOA-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.74
Rot. Bonds5

About 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111242058) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111242058
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1CCN(C)CC1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C21H35N5O.HI/c1-22-21(23-11-8-18-9-12-24(2)13-10-18)26-16-14-25(15-17-26)19-4-6-20(27-3)7-5-19;/h4-7,18H,8-17H2,1-3H3,(H,22,23);1H
InChIKeyBWRNQJKNPVBYOA-UHFFFAOYSA-N
XLogP2.74
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[2-(2-butoxyethoxy)ethyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111499422
4-(2-chlorophenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111177797
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210034
4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111242727
N-[4-(2-methoxyethoxy)butyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242357
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111183724
4-benzyl-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152941
N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242999
N-[3-(methanesulfonamido)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111243251
1-[3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111242160
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242223
4-(4-methoxyphenyl)-N'-methyl-N-(4-phenylmethoxybutyl)piperazine-1-carboximidamide
CID 111242845

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111242058) is 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCC1CCN(C)CC1)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is BWRNQJKNPVBYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-22-21(23-11-8-18-9-12-24(2)13-10-18)26-16-14-25(15-17-26)19-4-6-20(27-3)7-5-19;/h4-7,18H,8-17H2,1-3H3,(H,22,23);1H.
What are the key properties of 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111242058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).