N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C21H31IN6O — CID 109401140

IUPACN-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)n1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C21H30N6O.HI/c1-22-21(23-16-17-8-7-11-20(24-17)25(2)3)27-14-12-26(13-15-27)18-9-5-6-10-19(18)28-4;/h5-11H,12-16H2,1-4H3,(H,22,23);1H
InChIKeyYXESOPBHLHKHGQ-UHFFFAOYSA-N
MW510.42 g/mol
LogP2.67
Rot. Bonds5

About N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109401140) has the molecular formula C21H31IN6O and a molecular weight of 510.42 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109401140
Molecular FormulaC21H31IN6O
Molecular Weight510.42 g/mol
Exact Mass510.16
IUPAC NameN-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)n1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C21H30N6O.HI/c1-22-21(23-16-17-8-7-11-20(24-17)25(2)3)27-14-12-26(13-15-27)18-9-5-6-10-19(18)28-4;/h5-11H,12-16H2,1-4H3,(H,22,23);1H
InChIKeyYXESOPBHLHKHGQ-UHFFFAOYSA-N
XLogP2.67
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 52.67
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

4-(2-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119129904
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427013
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
4-(2-hydroxyphenyl)-N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111184883
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133712
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133148
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 109407252
4-(2,5-difluorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450474
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133404
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 109401140) is N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(N(C)C)n1)N1CCN(c2ccccc2OC)CC1.I.
What is the InChIKey of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is YXESOPBHLHKHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.HI/c1-22-21(23-16-17-8-7-11-20(24-17)25(2)3)27-14-12-26(13-15-27)18-9-5-6-10-19(18)28-4;/h5-11H,12-16H2,1-4H3,(H,22,23);1H.
What are the key properties of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109401140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).