N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

C22H37IN4O3 — CID 111747742

IUPACN,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)N2CCC(COCCOC)C2)cc1.I
InChIInChI=1S/C22H36N4O3.HI/c1-5-25(6-2)21(27)20-9-7-18(8-10-20)15-24-22(23-3)26-12-11-19(16-26)17-29-14-13-28-4;/h7-10,19H,5-6,11-17H2,1-4H3,(H,23,24);1H
InChIKeyWAOQQFATPJYENL-UHFFFAOYSA-N
MW532.47 g/mol
LogP2.85
Rot. Bonds10

About N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide

N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111747742) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111747742
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC NameN,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)N2CCC(COCCOC)C2)cc1.I
InChIInChI=1S/C22H36N4O3.HI/c1-5-25(6-2)21(27)20-9-7-18(8-10-20)15-24-22(23-3)26-12-11-19(16-26)17-29-14-13-28-4;/h7-10,19H,5-6,11-17H2,1-4H3,(H,23,24);1H
InChIKeyWAOQQFATPJYENL-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746795
N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111747611
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
N-benzyl-N-ethyl-2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111746068
N-benzyl-N-ethyl-2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111746069
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111746455
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111748087
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746530
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745881
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746531
methyl 4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111735073
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746104

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111747742) is N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)N2CCC(COCCOC)C2)cc1.I.
What is the InChIKey of N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is WAOQQFATPJYENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-5-25(6-2)21(27)20-9-7-18(8-10-20)15-24-22(23-3)26-12-11-19(16-26)17-29-14-13-28-4;/h7-10,19H,5-6,11-17H2,1-4H3,(H,23,24);1H.
What are the key properties of N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111747742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).