tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate

C11H22N4O3 — CID 11694555

IUPACtert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate
SMILESCC(C)CNC(=O)N/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C11H22N4O3/c1-7(2)6-13-9(16)14-8(12)15-10(17)18-11(3,4)5/h7H,6H2,1-5H3,(H4,12,13,14,15,16,17)
InChIKeyWTVWTEAABSRBKB-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.19
Rot. Bonds2

About tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate

tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate (PubChem CID 11694555) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate
PubChem CID11694555
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Nametert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate
SMILESCC(C)CNC(=O)N/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C11H22N4O3/c1-7(2)6-13-9(16)14-8(12)15-10(17)18-11(3,4)5/h7H,6H2,1-5H3,(H4,12,13,14,15,16,17)
InChIKeyWTVWTEAABSRBKB-UHFFFAOYSA-N
XLogP1.19
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.19
H-Bond Donors ≤ 53
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-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate
CID 10512203
tert-butyl N-[N-(2-methylpropylcarbamoyl)carbamimidoyl]carbamate
CID 177506505
tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109474150
tert-butyl N-methyl-N-[2-methyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate
CID 109474151
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 109474615
tert-Butyl (4-guanidinobutyl)carbamate
CID 11264742
tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate
CID 15311267
tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate
CID 22594321
tert-butyl N-(3-aminopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 53728618
tert-butyl N-[4-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]carbamate
CID 53825065
methyl N-[dimethylamino-[methyl(propylcarbamoyl)amino]methylidene]carbamate
CID 54182627
N,N'-di-tert-butoxycarbonylagmatine
CID 57011919

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate (CID 11694555) is tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate is CC(C)CNC(=O)N/C(N)=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate?
The InChIKey is WTVWTEAABSRBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-7(2)6-13-9(16)14-8(12)15-10(17)18-11(3,4)5/h7H,6H2,1-5H3,(H4,12,13,14,15,16,17).
What are the key properties of tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate?
tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate has a molecular weight of 258.32 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate is sourced from PubChem (CID 11694555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).