N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide

C7H14N4O — CID 166609717

IUPACN-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCN=C(N)N
InChIInChI=1S/C7H14N4O/c1-5(2)6(12)10-3-4-11-7(8)9/h1,3-4H2,2H3,(H,10,12)(H4,8,9,11)
InChIKeyJNIYJAAEXQAFSI-UHFFFAOYSA-N
MW170.22 g/mol
LogP-1.05
Rot. Bonds4

About N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide

N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide (PubChem CID 166609717) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide
PubChem CID166609717
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC NameN-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCN=C(N)N
InChIInChI=1S/C7H14N4O/c1-5(2)6(12)10-3-4-11-7(8)9/h1,3-4H2,2H3,(H,10,12)(H4,8,9,11)
InChIKeyJNIYJAAEXQAFSI-UHFFFAOYSA-N
XLogP-1.05
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide (CID 166609717) is N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCN=C(N)N.
What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide?
The InChIKey is JNIYJAAEXQAFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-5(2)6(12)10-3-4-11-7(8)9/h1,3-4H2,2H3,(H,10,12)(H4,8,9,11).
What are the key properties of N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide?
N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide has a molecular weight of 170.22 g/mol, XLogP of -1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 166609717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).