N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H30IN5O2 — CID 111219894

IUPACN-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H29N5O2.HI/c1-22-21(24-17-18-6-8-19(9-7-18)28-16-15-27-2)26-13-11-25(12-14-26)20-5-3-4-10-23-20;/h3-10H,11-17H2,1-2H3,(H,22,24);1H
InChIKeyHRVPDVHVJLPFME-UHFFFAOYSA-N
MW511.41 g/mol
LogP2.62
Rot. Bonds7

About N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111219894) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111219894
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC NameN-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H29N5O2.HI/c1-22-21(24-17-18-6-8-19(9-7-18)28-16-15-27-2)26-13-11-25(12-14-26)20-5-3-4-10-23-20;/h3-10H,11-17H2,1-2H3,(H,22,24);1H
InChIKeyHRVPDVHVJLPFME-UHFFFAOYSA-N
XLogP2.62
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-methyl-4-pyridin-2-yl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111221130
4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111219588
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242503
N'-methyl-N-[2-(4-methylphenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220005
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111219776
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290429
N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221392
N-[3-(4-fluorophenoxy)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220277
N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207469
N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219364
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219476

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111219894) is N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OCCOC)cc1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is HRVPDVHVJLPFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-22-21(24-17-18-6-8-19(9-7-18)28-16-15-27-2)26-13-11-25(12-14-26)20-5-3-4-10-23-20;/h3-10H,11-17H2,1-2H3,(H,22,24);1H.
What are the key properties of N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111219894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).