tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate

C15H32N4O2 — CID 111096126

IUPACtert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
SMILESCCCCCC/N=C(\N)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H32N4O2/c1-6-7-8-9-10-17-13(16)18-11-12-19(5)14(20)21-15(2,3)4/h6-12H2,1-5H3,(H3,16,17,18)
InChIKeyOJIWIRMWJCCKGB-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.34
Rot. Bonds8

About tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate (PubChem CID 111096126) has the molecular formula C15H32N4O2 and a molecular weight of 300.45 g/mol. Its IUPAC name is tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
PubChem CID111096126
Molecular FormulaC15H32N4O2
Molecular Weight300.45 g/mol
Exact Mass300.25
IUPAC Nametert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
SMILESCCCCCC/N=C(\N)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H32N4O2/c1-6-7-8-9-10-17-13(16)18-11-12-19(5)14(20)21-15(2,3)4/h6-12H2,1-5H3,(H3,16,17,18)
InChIKeyOJIWIRMWJCCKGB-UHFFFAOYSA-N
XLogP2.34
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111150916
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111811577
tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111096872
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
tert-butyl N-[3-(hexylamino)propyl]-N-methylcarbamate
CID 107242003
tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
CID 146381764
tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109377969
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111030516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate (CID 111096126) is tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate is CCCCCC/N=C(\N)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate?
The InChIKey is OJIWIRMWJCCKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2/c1-6-7-8-9-10-17-13(16)18-11-12-19(5)14(20)21-15(2,3)4/h6-12H2,1-5H3,(H3,16,17,18).
What are the key properties of tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 300.45 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 111096126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).