N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide

C21H30IN5 — CID 110962158

IUPACN-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)c1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C21H29N5.HI/c1-22-21(23-17-18-8-7-11-20(16-18)24(2)3)26-14-12-25(13-15-26)19-9-5-4-6-10-19;/h4-11,16H,12-15,17H2,1-3H3,(H,22,23);1H
InChIKeyKBJHZNLSNOJCJQ-UHFFFAOYSA-N
MW479.41 g/mol
LogP3.27
Rot. Bonds4

About N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide

N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110962158) has the molecular formula C21H30IN5 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110962158
Molecular FormulaC21H30IN5
Molecular Weight479.41 g/mol
Exact Mass479.15
IUPAC NameN-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)c1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C21H29N5.HI/c1-22-21(23-17-18-8-7-11-20(16-18)24(2)3)26-14-12-25(13-15-26)19-9-5-4-6-10-19;/h4-11,16H,12-15,17H2,1-3H3,(H,22,23);1H
InChIKeyKBJHZNLSNOJCJQ-UHFFFAOYSA-N
XLogP3.27
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-fluorophenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962144
N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960955
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441610
N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 110961855
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N'-methyl-4-phenyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 110960745
N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961031
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111291136
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727013
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962010
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961082

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 110962158) is N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(N(C)C)c1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is KBJHZNLSNOJCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5.HI/c1-22-21(23-17-18-8-7-11-20(16-18)24(2)3)26-14-12-25(13-15-26)19-9-5-4-6-10-19;/h4-11,16H,12-15,17H2,1-3H3,(H,22,23);1H.
What are the key properties of N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 479.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).