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

C19H39IN4O2 — CID 111159544

IUPACtert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCCCN(C)/C(=N/CC1CCCN(C(=O)OC(C)(C)C)C1)NCC.I
InChIInChI=1S/C19H38N4O2.HI/c1-7-9-12-22(6)17(20-8-2)21-14-16-11-10-13-23(15-16)18(24)25-19(3,4)5;/h16H,7-15H2,1-6H3,(H,20,21);1H
InChIKeyGEQUAXUGIISRFJ-UHFFFAOYSA-N
MW482.45 g/mol
LogP3.95
Rot. Bonds6

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

tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111159544) has the molecular formula C19H39IN4O2 and a molecular weight of 482.45 g/mol. Its IUPAC name is tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111159544
Molecular FormulaC19H39IN4O2
Molecular Weight482.45 g/mol
Exact Mass482.21
IUPAC Nametert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCCCN(C)/C(=N/CC1CCCN(C(=O)OC(C)(C)C)C1)NCC.I
InChIInChI=1S/C19H38N4O2.HI/c1-7-9-12-22(6)17(20-8-2)21-14-16-11-10-13-23(15-16)18(24)25-19(3,4)5;/h16H,7-15H2,1-6H3,(H,20,21);1H
InChIKeyGEQUAXUGIISRFJ-UHFFFAOYSA-N
XLogP3.95
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
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'}

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Related Compounds

tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110993252
tert-butyl 3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111017238
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622
tert-butyl 3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111344211
1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111160430
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956
tert-butyl 3-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316757
tert-butyl 3-[[[ethyl(methyl)carbamoyl]amino]methyl]piperidine-1-carboxylate
CID 71934310
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111160155
tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111919265
tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110948103
tert-butyl 3-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111147416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111159544) is tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCCCN(C)/C(=N/CC1CCCN(C(=O)OC(C)(C)C)C1)NCC.I.
What is the InChIKey of tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is GEQUAXUGIISRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O2.HI/c1-7-9-12-22(6)17(20-8-2)21-14-16-11-10-13-23(15-16)18(24)25-19(3,4)5;/h16H,7-15H2,1-6H3,(H,20,21);1H.
What are the key properties of tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 482.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111159544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).