tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C20H39IN4O3 — CID 111816141

IUPACtert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC2CCCOC2C(C)(C)C)CC1.I
InChIInChI=1S/C20H38N4O3.HI/c1-19(2,3)16-15(8-7-13-26-16)14-22-17(21)23-9-11-24(12-10-23)18(25)27-20(4,5)6;/h15-16H,7-14H2,1-6H3,(H2,21,22);1H
InChIKeyCREHHXBSZLIYEM-UHFFFAOYSA-N
MW510.46 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111816141) has the molecular formula C20H39IN4O3 and a molecular weight of 510.46 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111816141
Molecular FormulaC20H39IN4O3
Molecular Weight510.46 g/mol
Exact Mass510.21
IUPAC Nametert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC2CCCOC2C(C)(C)C)CC1.I
InChIInChI=1S/C20H38N4O3.HI/c1-19(2,3)16-15(8-7-13-26-16)14-22-17(21)23-9-11-24(12-10-23)18(25)27-20(4,5)6;/h15-16H,7-14H2,1-6H3,(H2,21,22);1H
InChIKeyCREHHXBSZLIYEM-UHFFFAOYSA-N
XLogP3.31
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 53.31
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'}

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Related Compounds

N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816125
tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111063054
tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 110033289
tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032291
tert-butyl 2-[[[amino(morpholin-4-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111085898
tert-butyl 4-[N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111098324
tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034693
tert-butyl 3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032358
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine
CID 111428540
tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111816141) is tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CC2CCCOC2C(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is CREHHXBSZLIYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3.HI/c1-19(2,3)16-15(8-7-13-26-16)14-22-17(21)23-9-11-24(12-10-23)18(25)27-20(4,5)6;/h15-16H,7-14H2,1-6H3,(H2,21,22);1H.
What are the key properties of tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 510.46 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111816141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).