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

C22H38IN3O3 — CID 111734960

IUPACN-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C22H37N3O3.HI/c1-7-23-22(25-13-11-17(15-25)14-16(2)3)24-12-10-18-8-9-19(26-4)21(28-6)20(18)27-5;/h8-9,16-17H,7,10-15H2,1-6H3,(H,23,24);1H
InChIKeyFQRYTEHFWGQKLN-UHFFFAOYSA-N
MW519.47 g/mol
LogP4.21
Rot. Bonds9

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

N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111734960) has the molecular formula C22H38IN3O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111734960
Molecular FormulaC22H38IN3O3
Molecular Weight519.47 g/mol
Exact Mass519.20
IUPAC NameN-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C22H37N3O3.HI/c1-7-23-22(25-13-11-17(15-25)14-16(2)3)24-12-10-18-8-9-19(26-4)21(28-6)20(18)27-5;/h8-9,16-17H,7,10-15H2,1-6H3,(H,23,24);1H
InChIKeyFQRYTEHFWGQKLN-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

3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725696
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746722
ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164552
ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993081
N-ethyl-3-(methoxymethyl)-N'-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111737547
N-[4-[2-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111734950
N-ethyl-3-(2-methylpropyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734024
4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110959502
N-ethyl-3-(2-methylpropyl)-N'-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide
CID 111734077
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111316253
N-ethyl-3-phenyl-N'-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723388
N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983431

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111734960) is N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is FQRYTEHFWGQKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.HI/c1-7-23-22(25-13-11-17(15-25)14-16(2)3)24-12-10-18-8-9-19(26-4)21(28-6)20(18)27-5;/h8-9,16-17H,7,10-15H2,1-6H3,(H,23,24);1H.
What are the key properties of N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(2-methylpropyl)-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-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111734960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).