N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

C18H28BrN3O3 — CID 111747681

IUPACN-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCOc1ccc(Br)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C18H28BrN3O3/c1-20-18(21-8-10-25-17-5-3-16(19)4-6-17)22-9-7-15(13-22)14-24-12-11-23-2/h3-6,15H,7-14H2,1-2H3,(H,20,21)
InChIKeyZIOBOKVALGIPIT-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.39
Rot. Bonds9

About N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide

N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111747681) has the molecular formula C18H28BrN3O3 and a molecular weight of 414.34 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111747681
Molecular FormulaC18H28BrN3O3
Molecular Weight414.34 g/mol
Exact Mass413.13
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCOc1ccc(Br)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C18H28BrN3O3/c1-20-18(21-8-10-25-17-5-3-16(19)4-6-17)22-9-7-15(13-22)14-24-12-11-23-2/h3-6,15H,7-14H2,1-2H3,(H,20,21)
InChIKeyZIOBOKVALGIPIT-UHFFFAOYSA-N
XLogP2.39
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.39
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'}

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Related Compounds

3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745980
N-(4-bromophenyl)-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111746338
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111746507
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745472
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746104
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
N-[3-(4-chlorophenyl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748015
N-[2-(2-chlorophenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748308
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748019

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide (CID 111747681) is N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is C/N=C(\NCCOc1ccc(Br)cc1)N1CCC(COCCOC)C1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is ZIOBOKVALGIPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O3/c1-20-18(21-8-10-25-17-5-3-16(19)4-6-17)22-9-7-15(13-22)14-24-12-11-23-2/h3-6,15H,7-14H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide?
N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 414.34 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111747681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).