methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide

C12H26IN3O2 — CID 110966455

IUPACmethyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NC(C)(C)C.I
InChIInChI=1S/C12H25N3O2.HI/c1-7-13-11(15-12(3,4)5)14-8-9(2)10(16)17-6;/h9H,7-8H2,1-6H3,(H2,13,14,15);1H
InChIKeyZDXLYYAJUXGBSQ-UHFFFAOYSA-N
MW371.26 g/mol
LogP1.77
Rot. Bonds4

About methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 110966455) has the molecular formula C12H26IN3O2 and a molecular weight of 371.26 g/mol. Its IUPAC name is methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID110966455
Molecular FormulaC12H26IN3O2
Molecular Weight371.26 g/mol
Exact Mass371.11
IUPAC Namemethyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NC(C)(C)C.I
InChIInChI=1S/C12H25N3O2.HI/c1-7-13-11(15-12(3,4)5)14-8-9(2)10(16)17-6;/h9H,7-8H2,1-6H3,(H2,13,14,15);1H
InChIKeyZDXLYYAJUXGBSQ-UHFFFAOYSA-N
XLogP1.77
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
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'}

Analyze methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
CID 110930532
methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111896794
methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111941972
methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate
CID 110982165
tert-butyl 3-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467353
methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111339936
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 110966967
1-tert-butyl-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110965781
methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110956293
methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111208979
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
CID 110965081
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide (CID 110966455) is methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)NC(C)(C)C.I.
What is the InChIKey of methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is ZDXLYYAJUXGBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2.HI/c1-7-13-11(15-12(3,4)5)14-8-9(2)10(16)17-6;/h9H,7-8H2,1-6H3,(H2,13,14,15);1H.
What are the key properties of methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 371.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 110966455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).