N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H30IN5O2 — CID 111219736

IUPACN'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H29N5O2.HI/c1-4-22-21(24-16-17-8-9-18(27-2)15-19(17)28-3)26-13-11-25(12-14-26)20-7-5-6-10-23-20;/h5-10,15H,4,11-14,16H2,1-3H3,(H,22,24);1H
InChIKeyGSFHQKRRCZTDBW-UHFFFAOYSA-N
MW511.41 g/mol
LogP3.00
Rot. Bonds6

About N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111219736) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111219736
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC NameN'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H29N5O2.HI/c1-4-22-21(24-16-17-8-9-18(27-2)15-19(17)28-3)26-13-11-25(12-14-26)20-7-5-6-10-23-20;/h5-10,15H,4,11-14,16H2,1-3H3,(H,22,24);1H
InChIKeyGSFHQKRRCZTDBW-UHFFFAOYSA-N
XLogP3.00
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 53.00
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

N-ethyl-4-pyridin-2-yl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111219193
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220969
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221054
N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221413
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219682
N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219816
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N-ethyl-N'-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220995
N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221286
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219476
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578

Frequently Asked Questions

What is the IUPAC name of N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111219736) is N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1OC)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is GSFHQKRRCZTDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-4-22-21(24-16-17-8-9-18(27-2)15-19(17)28-3)26-13-11-25(12-14-26)20-7-5-6-10-23-20;/h5-10,15H,4,11-14,16H2,1-3H3,(H,22,24);1H.
What are the key properties of N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111219736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).