tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide

C20H39IN4O4 — CID 109449672

IUPACtert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C20H38N4O4.HI/c1-20(2,3)28-19(25)23-11-10-22-18(21-4)24-12-8-16(9-13-24)27-15-17-7-5-6-14-26-17;/h16-17H,5-15H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyVKIMSMRCIMBLOC-UHFFFAOYSA-N
MW526.46 g/mol
LogP2.75
Rot. Bonds6

About tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 109449672) has the molecular formula C20H39IN4O4 and a molecular weight of 526.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID109449672
Molecular FormulaC20H39IN4O4
Molecular Weight526.46 g/mol
Exact Mass526.20
IUPAC Nametert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C20H38N4O4.HI/c1-20(2,3)28-19(25)23-11-10-22-18(21-4)24-12-8-16(9-13-24)27-15-17-7-5-6-14-26-17;/h16-17H,5-15H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyVKIMSMRCIMBLOC-UHFFFAOYSA-N
XLogP2.75
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-tert-butyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 109446844
N-(5,5-dimethylhexyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446797
N,2,2-trimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109447712
N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447193
N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109449146
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448903
N'-methyl-4-(oxan-2-ylmethoxy)-N-prop-2-ynylpiperidine-1-carboximidamide
CID 109447385
N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448762
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109449368
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447389
N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide (CID 109449672) is tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is VKIMSMRCIMBLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4.HI/c1-20(2,3)28-19(25)23-11-10-22-18(21-4)24-12-8-16(9-13-24)27-15-17-7-5-6-14-26-17;/h16-17H,5-15H2,1-4H3,(H,21,22)(H,23,25);1H.
What are the key properties of tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 109449672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).