(E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide

C9H17N5O2 — CID 164542683

IUPAC(E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide
SMILES[H]/N=C(N)/C(=C\NC1COCC[C@@H]1N)C(N)=O
InChIInChI=1S/C9H17N5O2/c10-6-1-2-16-4-7(6)14-3-5(8(11)12)9(13)15/h3,6-7,14H,1-2,4,10H2,(H3,11,12)(H2,13,15)/b5-3+/t6-,7?/m0/s1
InChIKeyLOSPSMUHEOBZPA-XXLCEALNSA-N
MW227.27 g/mol
LogP-2.00
Rot. Bonds4

About (E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide

(E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide (PubChem CID 164542683) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is (E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide
PubChem CID164542683
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name(E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide
SMILES[H]/N=C(N)/C(=C\NC1COCC[C@@H]1N)C(N)=O
InChIInChI=1S/C9H17N5O2/c10-6-1-2-16-4-7(6)14-3-5(8(11)12)9(13)15/h3,6-7,14H,1-2,4,10H2,(H3,11,12)(H2,13,15)/b5-3+/t6-,7?/m0/s1
InChIKeyLOSPSMUHEOBZPA-XXLCEALNSA-N
XLogP-2.00
TPSA140.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide 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)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide?
The IUPAC name of (E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide (CID 164542683) is (E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide.
What is the SMILES notation for (E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide?
The canonical SMILES for (E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide is [H]/N=C(N)/C(=C\NC1COCC[C@@H]1N)C(N)=O.
What is the InChIKey of (E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide?
The InChIKey is LOSPSMUHEOBZPA-XXLCEALNSA-N. The full InChI is InChI=1S/C9H17N5O2/c10-6-1-2-16-4-7(6)14-3-5(8(11)12)9(13)15/h3,6-7,14H,1-2,4,10H2,(H3,11,12)(H2,13,15)/b5-3+/t6-,7?/m0/s1.
What are the key properties of (E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide?
(E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide has a molecular weight of 227.27 g/mol, XLogP of -2.00, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide is sourced from PubChem (CID 164542683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).