2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine

C8H17N3O — CID 88556887

IUPAC2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine
SMILESCC(C)C(=O)[C@@H](C)CN=C(N)N
InChIInChI=1S/C8H17N3O/c1-5(2)7(12)6(3)4-11-8(9)10/h5-6H,4H2,1-3H3,(H4,9,10,11)/t6-/m0/s1
InChIKeyHQXOIGZZMYQVGF-LURJTMIESA-N
MW171.24 g/mol
LogP0.12
Rot. Bonds4

About 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine

2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine (PubChem CID 88556887) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine.

Molecular Properties

Compound Name2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine
PubChem CID88556887
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine
SMILESCC(C)C(=O)[C@@H](C)CN=C(N)N
InChIInChI=1S/C8H17N3O/c1-5(2)7(12)6(3)4-11-8(9)10/h5-6H,4H2,1-3H3,(H4,9,10,11)/t6-/m0/s1
InChIKeyHQXOIGZZMYQVGF-LURJTMIESA-N
XLogP0.12
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine?
The IUPAC name of 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine (CID 88556887) is 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine.
What is the SMILES notation for 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine?
The canonical SMILES for 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine is CC(C)C(=O)[C@@H](C)CN=C(N)N.
What is the InChIKey of 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine?
The InChIKey is HQXOIGZZMYQVGF-LURJTMIESA-N. The full InChI is InChI=1S/C8H17N3O/c1-5(2)7(12)6(3)4-11-8(9)10/h5-6H,4H2,1-3H3,(H4,9,10,11)/t6-/m0/s1.
What are the key properties of 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine?
2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine has a molecular weight of 171.24 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine is sourced from PubChem (CID 88556887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).