N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C22H36ClIN4O2 — CID 111747660

IUPACN-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CCN(c2cc(Cl)ccc2C)C1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C22H35ClN4O2.HI/c1-17-4-5-20(23)12-21(17)26-8-6-18(14-26)13-25-22(24-2)27-9-7-19(15-27)16-29-11-10-28-3;/h4-5,12,18-19H,6-11,13-16H2,1-3H3,(H,24,25);1H
InChIKeyNJTFSBMEBPCRIV-UHFFFAOYSA-N
MW550.91 g/mol
LogP3.65
Rot. Bonds8

About N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111747660) has the molecular formula C22H36ClIN4O2 and a molecular weight of 550.91 g/mol. Its IUPAC name is N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111747660
Molecular FormulaC22H36ClIN4O2
Molecular Weight550.91 g/mol
Exact Mass550.16
IUPAC NameN-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CCN(c2cc(Cl)ccc2C)C1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C22H35ClN4O2.HI/c1-17-4-5-20(23)12-21(17)26-8-6-18(14-26)13-25-22(24-2)27-9-7-19(15-27)16-29-11-10-28-3;/h4-5,12,18-19H,6-11,13-16H2,1-3H3,(H,24,25);1H
InChIKeyNJTFSBMEBPCRIV-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.91
LogP ≤ 53.65
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

methyl 1-[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254418
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207299
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237042
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
N-[3-(4-chlorophenyl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748015
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745980
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941319
tert-butyl N-[2-[[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883852
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991508
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747651
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111747660) is N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1CCN(c2cc(Cl)ccc2C)C1)N1CCC(COCCOC)C1.I.
What is the InChIKey of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is NJTFSBMEBPCRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN4O2.HI/c1-17-4-5-20(23)12-21(17)26-8-6-18(14-26)13-25-22(24-2)27-9-7-19(15-27)16-29-11-10-28-3;/h4-5,12,18-19H,6-11,13-16H2,1-3H3,(H,24,25);1H.
What are the key properties of N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 550.91 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111747660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).