tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C20H39IN4O2 — CID 111212044

IUPACtert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(C)CC1.I
InChIInChI=1S/C20H38N4O2.HI/c1-6-21-18(23-11-7-16(2)8-12-23)22-15-17-9-13-24(14-10-17)19(25)26-20(3,4)5;/h16-17H,6-15H2,1-5H3,(H,21,22);1H
InChIKeyLAVHBXLDCOKSKZ-UHFFFAOYSA-N
MW494.46 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111212044) has the molecular formula C20H39IN4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111212044
Molecular FormulaC20H39IN4O2
Molecular Weight494.46 g/mol
Exact Mass494.21
IUPAC Nametert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(C)CC1.I
InChIInChI=1S/C20H38N4O2.HI/c1-6-21-18(23-11-7-16(2)8-12-23)22-15-17-9-13-24(14-10-17)19(25)26-20(3,4)5;/h16-17H,6-15H2,1-5H3,(H,21,22);1H
InChIKeyLAVHBXLDCOKSKZ-UHFFFAOYSA-N
XLogP3.95
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.95
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'}

Analyze tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;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

tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111210271
tert-butyl N-[3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]propyl]carbamate
CID 111212217
tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109436659
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163945
tert-butyl 4-[[bis(dimethylamino)methylideneamino]methyl]piperidine-1-carboxylate
CID 111063022
tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111391813
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409
tert-butyl 2-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111748244
tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063009
tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110993252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111212044) is tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is LAVHBXLDCOKSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.HI/c1-6-21-18(23-11-7-16(2)8-12-23)22-15-17-9-13-24(14-10-17)19(25)26-20(3,4)5;/h16-17H,6-15H2,1-5H3,(H,21,22);1H.
What are the key properties of tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 494.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111212044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).