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

C18H36N4O3 — CID 109399327

IUPACtert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)N(C)CC1CCOC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H36N4O3/c1-7-10-22(17(23)25-18(2,3)4)11-9-20-16(19-5)21(6)13-15-8-12-24-14-15/h15H,7-14H2,1-6H3,(H,19,20)
InChIKeyJNFJUYRPYIJARG-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.18
Rot. Bonds7

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

tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109399327) has the molecular formula C18H36N4O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109399327
Molecular FormulaC18H36N4O3
Molecular Weight356.51 g/mol
Exact Mass356.28
IUPAC Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)N(C)CC1CCOC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H36N4O3/c1-7-10-22(17(23)25-18(2,3)4)11-9-20-16(19-5)21(6)13-15-8-12-24-14-15/h15H,7-14H2,1-6H3,(H,19,20)
InChIKeyJNFJUYRPYIJARG-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.18
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'}

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Related Compounds

N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
tert-butyl N-cyclopropyl-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]carbamate
CID 109383500
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 109384589
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
3-[2-[ethyl(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383912
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382413
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271
3-[4-(2-methoxyethoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386597
tert-butyl N-[2-(oxan-4-ylamino)ethyl]-N-propylcarbamate
CID 103846759
3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109399327) is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N\C)N(C)CC1CCOC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is JNFJUYRPYIJARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O3/c1-7-10-22(17(23)25-18(2,3)4)11-9-20-16(19-5)21(6)13-15-8-12-24-14-15/h15H,7-14H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 356.51 g/mol, XLogP of 2.18, 7 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-propylcarbamate is sourced from PubChem (CID 109399327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).