N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide

C22H36N4O3 — CID 111747611

IUPACN-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)N2CCC(COCCOC)C2)cc1
InChIInChI=1S/C22H36N4O3/c1-4-5-11-24-21(27)20-8-6-18(7-9-20)15-25-22(23-2)26-12-10-19(16-26)17-29-14-13-28-3/h6-9,19H,4-5,10-17H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyWEIYCYZMNVXDJW-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.28
Rot. Bonds11

About N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide

N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide (PubChem CID 111747611) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
PubChem CID111747611
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC NameN-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)N2CCC(COCCOC)C2)cc1
InChIInChI=1S/C22H36N4O3/c1-4-5-11-24-21(27)20-8-6-18(7-9-20)15-25-22(23-2)26-12-10-19(16-26)17-29-14-13-28-3/h6-9,19H,4-5,10-17H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyWEIYCYZMNVXDJW-UHFFFAOYSA-N
XLogP2.28
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.28
H-Bond Donors ≤ 52
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'}

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Related Compounds

N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111747742
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111746507
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111748087
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111746455
N-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746795
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745881
methyl 4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111735073
ethyl 1-[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156274
N-[3-(4-chlorophenyl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748015
3-(2-methoxyethoxymethyl)-N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111746367
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746531

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide (CID 111747611) is N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide is CCCCNC(=O)c1ccc(CN/C(=N/C)N2CCC(COCCOC)C2)cc1.
What is the InChIKey of N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
The InChIKey is WEIYCYZMNVXDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-4-5-11-24-21(27)20-8-6-18(7-9-20)15-25-22(23-2)26-12-10-19(16-26)17-29-14-13-28-3/h6-9,19H,4-5,10-17H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide has a molecular weight of 404.56 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111747611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).