N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H42IN5 — CID 111734690

IUPACN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C20H41N5.HI/c1-6-21-20(25-8-7-19(16-25)13-17(2)3)22-14-18(4)15-24-11-9-23(5)10-12-24;/h17-19H,6-16H2,1-5H3,(H,21,22);1H
InChIKeyVTLUOVNDKAWTTA-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.82
Rot. Bonds7

About N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111734690) has the molecular formula C20H42IN5 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111734690
Molecular FormulaC20H42IN5
Molecular Weight479.50 g/mol
Exact Mass479.25
IUPAC NameN-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C20H41N5.HI/c1-6-21-20(25-8-7-19(16-25)13-17(2)3)22-14-18(4)15-24-11-9-23(5)10-12-24;/h17-19H,6-16H2,1-5H3,(H,21,22);1H
InChIKeyVTLUOVNDKAWTTA-UHFFFAOYSA-N
XLogP2.82
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,2-diethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide
CID 109486618
(3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111549700
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734061
(3R)-N-ethyl-3-hydroxy-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboximidamide
CID 111549702
tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730473
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427576
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111994774
N-ethyl-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444302
N-ethyl-3-(2-methylpropyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734024
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124980
3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]-2,2-dimethylpropanamide
CID 111734447
N-ethyl-3-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734204

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111734690) is N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VTLUOVNDKAWTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5.HI/c1-6-21-20(25-8-7-19(16-25)13-17(2)3)22-14-18(4)15-24-11-9-23(5)10-12-24;/h17-19H,6-16H2,1-5H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 479.50 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111734690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).