4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C21H29ClIN5O2 — CID 111177707

IUPAC4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccnc1OCCOC)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C21H28ClN5O2.HI/c1-23-21(25-16-17-6-5-9-24-20(17)29-15-14-28-2)27-12-10-26(11-13-27)19-8-4-3-7-18(19)22;/h3-9H,10-16H2,1-2H3,(H,23,25);1H
InChIKeyNNWNUBSRDRHINP-UHFFFAOYSA-N
MW545.85 g/mol
LogP3.28
Rot. Bonds7

About 4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111177707) has the molecular formula C21H29ClIN5O2 and a molecular weight of 545.85 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111177707
Molecular FormulaC21H29ClIN5O2
Molecular Weight545.85 g/mol
Exact Mass545.11
IUPAC Name4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccnc1OCCOC)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C21H28ClN5O2.HI/c1-23-21(25-16-17-6-5-9-24-20(17)29-15-14-28-2)27-12-10-26(11-13-27)19-8-4-3-7-18(19)22;/h3-9H,10-16H2,1-2H3,(H,23,25);1H
InChIKeyNNWNUBSRDRHINP-UHFFFAOYSA-N
XLogP3.28
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.85
LogP ≤ 53.28
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

4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111177708
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739149
N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221474
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442956
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723511
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184299
ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163672
4-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177522
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205962
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741909
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727137
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219894

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111177707) is 4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccnc1OCCOC)N1CCN(c2ccccc2Cl)CC1.I.
What is the InChIKey of 4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is NNWNUBSRDRHINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2.HI/c1-23-21(25-16-17-6-5-9-24-20(17)29-15-14-28-2)27-12-10-26(11-13-27)19-8-4-3-7-18(19)22;/h3-9H,10-16H2,1-2H3,(H,23,25);1H.
What are the key properties of 4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 545.85 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111177707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).