2-[(4S)-4-methyl-5-oxohexyl]guanidine

C8H17N3O — CID 58912812

IUPAC2-[(4S)-4-methyl-5-oxohexyl]guanidine
SMILESCC(=O)[C@@H](C)CCCN=C(N)N
InChIInChI=1S/C8H17N3O/c1-6(7(2)12)4-3-5-11-8(9)10/h6H,3-5H2,1-2H3,(H4,9,10,11)/t6-/m0/s1
InChIKeyFNWIWPAYFRCWIV-LURJTMIESA-N
MW171.24 g/mol
LogP0.27
Rot. Bonds5

About 2-[(4S)-4-methyl-5-oxohexyl]guanidine

2-[(4S)-4-methyl-5-oxohexyl]guanidine (PubChem CID 58912812) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[(4S)-4-methyl-5-oxohexyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-methyl-5-oxohexyl]guanidine
PubChem CID58912812
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name2-[(4S)-4-methyl-5-oxohexyl]guanidine
SMILESCC(=O)[C@@H](C)CCCN=C(N)N
InChIInChI=1S/C8H17N3O/c1-6(7(2)12)4-3-5-11-8(9)10/h6H,3-5H2,1-2H3,(H4,9,10,11)/t6-/m0/s1
InChIKeyFNWIWPAYFRCWIV-LURJTMIESA-N
XLogP0.27
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
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'}

Analyze 2-[(4S)-4-methyl-5-oxohexyl]guanidine 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 2-[(4S)-4-methyl-5-oxohexyl]guanidine?
The IUPAC name of 2-[(4S)-4-methyl-5-oxohexyl]guanidine (CID 58912812) is 2-[(4S)-4-methyl-5-oxohexyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-methyl-5-oxohexyl]guanidine?
The canonical SMILES for 2-[(4S)-4-methyl-5-oxohexyl]guanidine is CC(=O)[C@@H](C)CCCN=C(N)N.
What is the InChIKey of 2-[(4S)-4-methyl-5-oxohexyl]guanidine?
The InChIKey is FNWIWPAYFRCWIV-LURJTMIESA-N. The full InChI is InChI=1S/C8H17N3O/c1-6(7(2)12)4-3-5-11-8(9)10/h6H,3-5H2,1-2H3,(H4,9,10,11)/t6-/m0/s1.
What are the key properties of 2-[(4S)-4-methyl-5-oxohexyl]guanidine?
2-[(4S)-4-methyl-5-oxohexyl]guanidine has a molecular weight of 171.24 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methyl-5-oxohexyl]guanidine is sourced from PubChem (CID 58912812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).