N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide

C8H13N3O2 — CID 174910331

IUPACN-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCNC(=O)N=CC
InChIInChI=1S/C8H13N3O2/c1-4-9-8(13)11-5-10-7(12)6(2)3/h4H,2,5H2,1,3H3,(H,10,12)(H,11,13)
InChIKeyWFSXBHSLFOSLOU-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.44
Rot. Bonds3

About N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide

N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide (PubChem CID 174910331) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide
PubChem CID174910331
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC NameN-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCNC(=O)N=CC
InChIInChI=1S/C8H13N3O2/c1-4-9-8(13)11-5-10-7(12)6(2)3/h4H,2,5H2,1,3H3,(H,10,12)(H,11,13)
InChIKeyWFSXBHSLFOSLOU-UHFFFAOYSA-N
XLogP0.44
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide (CID 174910331) is N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCNC(=O)N=CC.
What is the InChIKey of N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide?
The InChIKey is WFSXBHSLFOSLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-9-8(13)11-5-10-7(12)6(2)3/h4H,2,5H2,1,3H3,(H,10,12)(H,11,13).
What are the key properties of N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide?
N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide has a molecular weight of 183.21 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(ethylidenecarbamoylamino)methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 174910331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).