tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate

C12H26N4O2 — CID 109377416

IUPACtert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(N)=N/C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N4O2/c1-6-8-16(9-7-15-10(13)14-5)11(17)18-12(2,3)4/h6-9H2,1-5H3,(H3,13,14,15)
InChIKeyDFLRFCIHLDXCTH-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.17
Rot. Bonds5

About tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate (PubChem CID 109377416) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
PubChem CID109377416
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC Nametert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(N)=N/C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N4O2/c1-6-8-16(9-7-15-10(13)14-5)11(17)18-12(2,3)4/h6-9H2,1-5H3,(H3,13,14,15)
InChIKeyDFLRFCIHLDXCTH-UHFFFAOYSA-N
XLogP1.17
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.17
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'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109377969
tert-butyl N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109391260
tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111096872
tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396585
tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]-N-propylcarbamate
CID 103846720
tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
CID 118895154
tert-butyl N-[2-[2-(2-ethoxyethoxy)propanoylamino]ethyl]-N-propylcarbamate
CID 71844296
tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109391928
tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396255
tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109391490
tert-butyl N-(2-phosphanylethyl)-N-propylcarbamate
CID 145297430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate (CID 109377416) is tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(N)=N/C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate?
The InChIKey is DFLRFCIHLDXCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2/c1-6-8-16(9-7-15-10(13)14-5)11(17)18-12(2,3)4/h6-9H2,1-5H3,(H3,13,14,15).
What are the key properties of tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate has a molecular weight of 258.37 g/mol, XLogP of 1.17, 5 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'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109377416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).