tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C20H39IN4O3 — CID 109386926

IUPACtert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCCN1C(=O)OC(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C20H38N4O3.HI/c1-6-21-18(23(5)14-16-10-12-26-15-16)22-13-17-9-7-8-11-24(17)19(25)27-20(2,3)4;/h16-17H,6-15H2,1-5H3,(H,21,22);1H
InChIKeyMBNVQABFMXOPLN-UHFFFAOYSA-N
MW510.46 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 109386926) has the molecular formula C20H39IN4O3 and a molecular weight of 510.46 g/mol. Its IUPAC name is tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID109386926
Molecular FormulaC20H39IN4O3
Molecular Weight510.46 g/mol
Exact Mass510.21
IUPAC Nametert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCCN1C(=O)OC(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C20H38N4O3.HI/c1-6-21-18(23(5)14-16-10-12-26-15-16)22-13-17-9-7-8-11-24(17)19(25)27-20(2,3)4;/h16-17H,6-15H2,1-5H3,(H,21,22);1H
InChIKeyMBNVQABFMXOPLN-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 53.33
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'}

Analyze tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 2-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 103896929
tert-butyl N-cyclopropyl-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]carbamate
CID 109383500
N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 109385436
tert-butyl 2-[[bis(dimethylamino)methylideneamino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111085918
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[(4-ethylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386185
tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244402
3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,2,2-trimethylpropanamide
CID 109385439
3-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383389
3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386731
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 109385676
tert-butyl 2-[[[amino(morpholin-4-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111085898

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 109386926) is tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCCCN1C(=O)OC(C)(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is MBNVQABFMXOPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3.HI/c1-6-21-18(23(5)14-16-10-12-26-15-16)22-13-17-9-7-8-11-24(17)19(25)27-20(2,3)4;/h16-17H,6-15H2,1-5H3,(H,21,22);1H.
What are the key properties of tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 510.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109386926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).