tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate

C17H36N4O2 — CID 111779763

IUPACtert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C17H36N4O2/c1-8-21(9-2)12-10-11-14(3)20-16(18-7)19-13-15(22)23-17(4,5)6/h14H,8-13H2,1-7H3,(H2,18,19,20)
InChIKeyAOLSZQUJFWKAHF-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.00
Rot. Bonds9

About tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate

tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate (PubChem CID 111779763) has the molecular formula C17H36N4O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate
PubChem CID111779763
Molecular FormulaC17H36N4O2
Molecular Weight328.50 g/mol
Exact Mass328.28
IUPAC Nametert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C17H36N4O2/c1-8-21(9-2)12-10-11-14(3)20-16(18-7)19-13-15(22)23-17(4,5)6/h14H,8-13H2,1-7H3,(H2,18,19,20)
InChIKeyAOLSZQUJFWKAHF-UHFFFAOYSA-N
XLogP2.00
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
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

2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 110999827
1-[2-(tert-butylamino)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759751
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110998186
tert-butyl 3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]propanoate
CID 94133522
1-[5-(diethylamino)pentan-2-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 110998971
1-[5-(diethylamino)pentan-2-yl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110998322
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110998580
1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
CID 111771383
1-[5-(diethylamino)pentan-2-yl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 110998382
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 110998628
1-[5-(diethylamino)pentan-2-yl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine;hydroiodide
CID 110998176
tert-butyl N-[3-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate (CID 111779763) is tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate is CCN(CC)CCCC(C)N/C(=N\C)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate?
The InChIKey is AOLSZQUJFWKAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2/c1-8-21(9-2)12-10-11-14(3)20-16(18-7)19-13-15(22)23-17(4,5)6/h14H,8-13H2,1-7H3,(H2,18,19,20).
What are the key properties of tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate?
tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate has a molecular weight of 328.50 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate is sourced from PubChem (CID 111779763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).