tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate

C16H34N4O2 — CID 109377969

IUPACtert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(N)=N/CCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O2/c1-7-11-20(15(21)22-16(4,5)6)12-10-19-14(17)18-9-8-13(2)3/h13H,7-12H2,1-6H3,(H3,17,18,19)
InChIKeyPBWWUCFOWQNREP-UHFFFAOYSA-N
MW314.47 g/mol
LogP2.58
Rot. Bonds8

About tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109377969) has the molecular formula C16H34N4O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109377969
Molecular FormulaC16H34N4O2
Molecular Weight314.47 g/mol
Exact Mass314.27
IUPAC Nametert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(N)=N/CCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O2/c1-7-11-20(15(21)22-16(4,5)6)12-10-19-14(17)18-9-8-13(2)3/h13H,7-12H2,1-6H3,(H3,17,18,19)
InChIKeyPBWWUCFOWQNREP-UHFFFAOYSA-N
XLogP2.58
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377416
tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111096872
tert-butyl N-[4-[(N'-butylcarbamimidoyl)amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111811577
tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111096126
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
tert-butyl N-[2-[2-(2-ethoxyethoxy)propanoylamino]ethyl]-N-propylcarbamate
CID 71844296
tert-butyl N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 110978486
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3-methylbutyl)guanidine
CID 111096392
tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
CID 118895154
tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377950
tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]-N-propylcarbamate
CID 103846720
tert-butyl N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109391260

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109377969) is tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(N)=N/CCC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is PBWWUCFOWQNREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2/c1-7-11-20(15(21)22-16(4,5)6)12-10-19-14(17)18-9-8-13(2)3/h13H,7-12H2,1-6H3,(H3,17,18,19).
What are the key properties of tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 314.47 g/mol, XLogP of 2.58, 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'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109377969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).