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

C20H32N4O4 — CID 111746507

IUPAC4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(OC)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H32N4O4/c1-21-20(24-11-8-16(14-24)15-28-13-12-26-2)23-10-9-22-19(25)17-4-6-18(27-3)7-5-17/h4-7,16H,8-15H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyFFQFMABVAISRHJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP0.99
Rot. Bonds10

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

4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide (PubChem CID 111746507) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
PubChem CID111746507
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(OC)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H32N4O4/c1-21-20(24-11-8-16(14-24)15-28-13-12-26-2)23-10-9-22-19(25)17-4-6-18(27-3)7-5-17/h4-7,16H,8-15H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyFFQFMABVAISRHJ-UHFFFAOYSA-N
XLogP0.99
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.99
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide
CID 111734297
N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111747611
N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747681
4-methoxy-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111143939
N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111746834
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745980
N-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745581
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111745887
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111747613
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747181

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide (CID 111746507) is 4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccc(OC)cc1)N1CCC(COCCOC)C1.
What is the InChIKey of 4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The InChIKey is FFQFMABVAISRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-21-20(24-11-8-16(14-24)15-28-13-12-26-2)23-10-9-22-19(25)17-4-6-18(27-3)7-5-17/h4-7,16H,8-15H2,1-3H3,(H,21,23)(H,22,25).
What are the key properties of 4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide has a molecular weight of 392.50 g/mol, XLogP of 0.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111746507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).