3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H36IN5O3 — CID 111746939

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCOC(C)C2)nc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C21H35N5O3.HI/c1-17-14-25(8-9-29-17)20-5-4-18(12-23-20)13-24-21(22-2)26-7-6-19(15-26)16-28-11-10-27-3;/h4-5,12,17,19H,6-11,13-16H2,1-3H3,(H,22,24);1H
InChIKeyCBISBJXPKPNYMF-UHFFFAOYSA-N
MW533.46 g/mol
LogP1.99
Rot. Bonds8

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111746939) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111746939
Molecular FormulaC21H36IN5O3
Molecular Weight533.46 g/mol
Exact Mass533.19
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCOC(C)C2)nc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C21H35N5O3.HI/c1-17-14-25(8-9-29-17)20-5-4-18(12-23-20)13-24-21(22-2)26-7-6-19(15-26)16-28-11-10-27-3;/h4-5,12,17,19H,6-11,13-16H2,1-3H3,(H,22,24);1H
InChIKeyCBISBJXPKPNYMF-UHFFFAOYSA-N
XLogP1.99
TPSA71.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111747340
N',4-dimethyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperidine-1-carboximidamide
CID 111209772
3-(2-methoxyethoxymethyl)-N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111746367
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111391382
ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155316
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644923
ethyl 1-[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992948
N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427187
N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111204927
N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448935
N',2,2,3,3-pentamethyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]azetidine-1-carboximidamide;hydroiodide
CID 109453413
N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946387

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111746939) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(N2CCOC(C)C2)nc1)N1CCC(COCCOC)C1.I.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is CBISBJXPKPNYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-17-14-25(8-9-29-17)20-5-4-18(12-23-20)13-24-21(22-2)26-7-6-19(15-26)16-28-11-10-27-3;/h4-5,12,17,19H,6-11,13-16H2,1-3H3,(H,22,24);1H.
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111746939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).