(E)-6,6-diamino-1-(methylamino)hex-3-en-2-one

C7H15N3O — CID 163997765

IUPAC(E)-6,6-diamino-1-(methylamino)hex-3-en-2-one
SMILESCNCC(=O)/C=C/CC(N)N
InChIInChI=1S/C7H15N3O/c1-10-5-6(11)3-2-4-7(8)9/h2-3,7,10H,4-5,8-9H2,1H3/b3-2+
InChIKeyUGFHHUSSDQPHSY-NSCUHMNNSA-N
MW157.22 g/mol
LogP-1.04
Rot. Bonds5

About (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one

(E)-6,6-diamino-1-(methylamino)hex-3-en-2-one (PubChem CID 163997765) has the molecular formula C7H15N3O and a molecular weight of 157.22 g/mol. Its IUPAC name is (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-6,6-diamino-1-(methylamino)hex-3-en-2-one
PubChem CID163997765
Molecular FormulaC7H15N3O
Molecular Weight157.22 g/mol
Exact Mass157.12
IUPAC Name(E)-6,6-diamino-1-(methylamino)hex-3-en-2-one
SMILESCNCC(=O)/C=C/CC(N)N
InChIInChI=1S/C7H15N3O/c1-10-5-6(11)3-2-4-7(8)9/h2-3,7,10H,4-5,8-9H2,1H3/b3-2+
InChIKeyUGFHHUSSDQPHSY-NSCUHMNNSA-N
XLogP-1.04
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one?
The IUPAC name of (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one (CID 163997765) is (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one.
What is the SMILES notation for (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one?
The canonical SMILES for (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one is CNCC(=O)/C=C/CC(N)N.
What is the InChIKey of (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one?
The InChIKey is UGFHHUSSDQPHSY-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H15N3O/c1-10-5-6(11)3-2-4-7(8)9/h2-3,7,10H,4-5,8-9H2,1H3/b3-2+.
What are the key properties of (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one?
(E)-6,6-diamino-1-(methylamino)hex-3-en-2-one has a molecular weight of 157.22 g/mol, XLogP of -1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-diamino-1-(methylamino)hex-3-en-2-one is sourced from PubChem (CID 163997765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).