tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

C16H33IN4O3 — CID 109381589

IUPACtert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C16H32N4O3.HI/c1-16(2,3)23-15(21)19(5)9-8-18-14(17-4)20(6)11-13-7-10-22-12-13;/h13H,7-12H2,1-6H3,(H,17,18);1H
InChIKeyGVRGSVOSVOXCRZ-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.02
Rot. Bonds5

About tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (PubChem CID 109381589) has the molecular formula C16H33IN4O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
PubChem CID109381589
Molecular FormulaC16H33IN4O3
Molecular Weight456.37 g/mol
Exact Mass456.16
IUPAC Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C16H32N4O3.HI/c1-16(2,3)23-15(21)19(5)9-8-18-14(17-4)20(6)11-13-7-10-22-12-13;/h13H,7-12H2,1-6H3,(H,17,18);1H
InChIKeyGVRGSVOSVOXCRZ-UHFFFAOYSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.02
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

tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377962
tert-butyl N-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109377963
tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377968
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109381590
tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide
CID 109381855
tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate
CID 109381856
ethyl N-[1-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 109381919
ethyl N-[1-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 109381920
N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109381979
tert-butyl N-[1-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 109382201
tert-butyl N-[1-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]pentan-2-yl]carbamate
CID 109382202
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109382319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (CID 109381589) is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The InChIKey is GVRGSVOSVOXCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3.HI/c1-16(2,3)23-15(21)19(5)9-8-18-14(17-4)20(6)11-13-7-10-22-12-13;/h13H,7-12H2,1-6H3,(H,17,18);1H.
What are the key properties of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 109381589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).