methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide

C12H24IN3O2 — CID 110956293

IUPACmethyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)N1CCCC1.I
InChIInChI=1S/C12H23N3O2.HI/c1-4-13-12(15-7-5-6-8-15)14-9-10(2)11(16)17-3;/h10H,4-9H2,1-3H3,(H,13,14);1H
InChIKeyZUENLAFXAVPJFC-UHFFFAOYSA-N
MW369.25 g/mol
LogP1.47
Rot. Bonds4

About methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 110956293) has the molecular formula C12H24IN3O2 and a molecular weight of 369.25 g/mol. Its IUPAC name is methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID110956293
Molecular FormulaC12H24IN3O2
Molecular Weight369.25 g/mol
Exact Mass369.09
IUPAC Namemethyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)N1CCCC1.I
InChIInChI=1S/C12H23N3O2.HI/c1-4-13-12(15-7-5-6-8-15)14-9-10(2)11(16)17-3;/h10H,4-9H2,1-3H3,(H,13,14);1H
InChIKeyZUENLAFXAVPJFC-UHFFFAOYSA-N
XLogP1.47
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 51.47
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

methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111153272
methyl 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111165026
methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111290666
methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
CID 110930532
ethyl N-[1-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110956517
methyl 3-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111303317
methyl 3-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-2-methylpropanoate
CID 109452059
methyl 3-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109459515
4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide
CID 110963937
ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163644
tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111779176
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide (CID 110956293) is methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)N1CCCC1.I.
What is the InChIKey of methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is ZUENLAFXAVPJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2.HI/c1-4-13-12(15-7-5-6-8-15)14-9-10(2)11(16)17-3;/h10H,4-9H2,1-3H3,(H,13,14);1H.
What are the key properties of methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 369.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 110956293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).