N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H38IN3O3 — CID 111743750

IUPACN'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N\C)NCCc2ccc(OC)c(OC)c2OC)C1.I
InChIInChI=1S/C22H37N3O3.HI/c1-7-16(8-2)18-12-14-25(15-18)22(23-3)24-13-11-17-9-10-19(26-4)21(28-6)20(17)27-5;/h9-10,16,18H,7-8,11-15H2,1-6H3,(H,23,24);1H
InChIKeyVOTVPUQDXBPEEJ-UHFFFAOYSA-N
MW519.47 g/mol
LogP4.21
Rot. Bonds9

About N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743750) has the molecular formula C22H38IN3O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743750
Molecular FormulaC22H38IN3O3
Molecular Weight519.47 g/mol
Exact Mass519.20
IUPAC NameN'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N\C)NCCc2ccc(OC)c(OC)c2OC)C1.I
InChIInChI=1S/C22H37N3O3.HI/c1-7-16(8-2)18-12-14-25(15-18)22(23-3)24-13-11-17-9-10-19(26-4)21(28-6)20(17)27-5;/h9-10,16,18H,7-8,11-15H2,1-6H3,(H,23,24);1H
InChIKeyVOTVPUQDXBPEEJ-UHFFFAOYSA-N
XLogP4.21
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743806
N',3,5-trimethyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111154285
methyl 1-[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252923
4-(2-methoxyphenyl)-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111133606
6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269024
4-(4-fluorophenyl)-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111165722
N-[2-(2-methoxyphenyl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111212120
N-[2-(2-methoxy-5-methylphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144681
N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744096
N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734960
N-(cyclopropylmethyl)-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744010
2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111743750) is N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCC(CC)C1CCN(/C(=N\C)NCCc2ccc(OC)c(OC)c2OC)C1.I.
What is the InChIKey of N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VOTVPUQDXBPEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.HI/c1-7-16(8-2)18-12-14-25(15-18)22(23-3)24-13-11-17-9-10-19(26-4)21(28-6)20(17)27-5;/h9-10,16,18H,7-8,11-15H2,1-6H3,(H,23,24);1H.
What are the key properties of N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-pentan-3-yl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).