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

C21H36IN3O3 — CID 111743806

IUPACN'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N\C)NCc2ccc(OC)c(OC)c2OC)C1.I
InChIInChI=1S/C21H35N3O3.HI/c1-7-15(8-2)17-11-12-24(14-17)21(22-3)23-13-16-9-10-18(25-4)20(27-6)19(16)26-5;/h9-10,15,17H,7-8,11-14H2,1-6H3,(H,22,23);1H
InChIKeyFDQITWLUXFWTEM-UHFFFAOYSA-N
MW505.44 g/mol
LogP4.16
Rot. Bonds8

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

N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743806) has the molecular formula C21H36IN3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743806
Molecular FormulaC21H36IN3O3
Molecular Weight505.44 g/mol
Exact Mass505.18
IUPAC NameN'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N\C)NCc2ccc(OC)c(OC)c2OC)C1.I
InChIInChI=1S/C21H35N3O3.HI/c1-7-15(8-2)17-11-12-24(14-17)21(22-3)23-13-16-9-10-18(25-4)20(27-6)19(16)26-5;/h9-10,15,17H,7-8,11-14H2,1-6H3,(H,22,23);1H
InChIKeyFDQITWLUXFWTEM-UHFFFAOYSA-N
XLogP4.16
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 54.16
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-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743750
ethyl 1-[N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157750
N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426835
N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732872
N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735834
N'-methyl-4-pyrimidin-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111207128
N-[(2,3-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731366
N-(cyclopropylmethyl)-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744010
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743846
N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743811
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111318399
N',3,5-trimethyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111154285

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111743806) is N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCC(CC)C1CCN(/C(=N\C)NCc2ccc(OC)c(OC)c2OC)C1.I.
What is the InChIKey of N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is FDQITWLUXFWTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3.HI/c1-7-15(8-2)17-11-12-24(14-17)21(22-3)23-13-16-9-10-18(25-4)20(27-6)19(16)26-5;/h9-10,15,17H,7-8,11-14H2,1-6H3,(H,22,23);1H.
What are the key properties of N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 505.44 g/mol, XLogP of 4.16, 8 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-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).