N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C20H31N5O2 — CID 111746798

IUPACN-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCCn1cnc2ccccc21)N1CCC(COCCOC)C1
InChIInChI=1S/C20H31N5O2/c1-21-20(24-11-8-17(14-24)15-27-13-12-26-2)22-9-5-10-25-16-23-18-6-3-4-7-19(18)25/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,21,22)
InChIKeyIJZZTUJNYDCPPZ-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.99
Rot. Bonds9

About N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111746798) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111746798
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCCn1cnc2ccccc21)N1CCC(COCCOC)C1
InChIInChI=1S/C20H31N5O2/c1-21-20(24-11-8-17(14-24)15-27-13-12-26-2)22-9-5-10-25-16-23-18-6-3-4-7-19(18)25/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,21,22)
InChIKeyIJZZTUJNYDCPPZ-UHFFFAOYSA-N
XLogP1.99
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.99
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'}

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211637
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide
CID 111746499
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745554
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746443
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745506
ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994578
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746044
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
N-[3-(4-chlorophenyl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748015

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111746798) is N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCCCn1cnc2ccccc21)N1CCC(COCCOC)C1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is IJZZTUJNYDCPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-21-20(24-11-8-17(14-24)15-27-13-12-26-2)22-9-5-10-25-16-23-18-6-3-4-7-19(18)25/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,21,22).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 373.50 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111746798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).