tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate

C13H22N4O2 — CID 123331962

IUPACtert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate
SMILESC=CC(=C)CN(C(=O)OC(C)(C)C)/C(N)=N/C=N/C
InChIInChI=1S/C13H22N4O2/c1-7-10(2)8-17(11(14)16-9-15-6)12(18)19-13(3,4)5/h7,9H,1-2,8H2,3-6H3,(H2,14,15,16)
InChIKeyKHQVIESJUQNHCC-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.94
Rot. Bonds4

About tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate

tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate (PubChem CID 123331962) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate
PubChem CID123331962
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate
SMILESC=CC(=C)CN(C(=O)OC(C)(C)C)/C(N)=N/C=N/C
InChIInChI=1S/C13H22N4O2/c1-7-10(2)8-17(11(14)16-9-15-6)12(18)19-13(3,4)5/h7,9H,1-2,8H2,3-6H3,(H2,14,15,16)
InChIKeyKHQVIESJUQNHCC-UHFFFAOYSA-N
XLogP1.94
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate (CID 123331962) is tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate is C=CC(=C)CN(C(=O)OC(C)(C)C)/C(N)=N/C=N/C.
What is the InChIKey of tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate?
The InChIKey is KHQVIESJUQNHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-7-10(2)8-17(11(14)16-9-15-6)12(18)19-13(3,4)5/h7,9H,1-2,8H2,3-6H3,(H2,14,15,16).
What are the key properties of tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate?
tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate has a molecular weight of 266.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methylidenebut-3-enyl)-N-[N'-(methyliminomethyl)carbamimidoyl]carbamate is sourced from PubChem (CID 123331962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).