1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine

C15H28N4O — CID 95573133

IUPAC1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1c(C)noc1C)N[C@@H](C)CC
InChIInChI=1S/C15H28N4O/c1-6-8-9-16-15(18-11(3)7-2)17-10-14-12(4)19-20-13(14)5/h11H,6-10H2,1-5H3,(H2,16,17,18)/t11-/m0/s1
InChIKeyOKPFIUFLGXOPQS-NSHDSACASA-N
MW280.42 g/mol
LogP2.93
Rot. Bonds7

About 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine

1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine (PubChem CID 95573133) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine
PubChem CID95573133
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1c(C)noc1C)N[C@@H](C)CC
InChIInChI=1S/C15H28N4O/c1-6-8-9-16-15(18-11(3)7-2)17-10-14-12(4)19-20-13(14)5/h11H,6-10H2,1-5H3,(H2,16,17,18)/t11-/m0/s1
InChIKeyOKPFIUFLGXOPQS-NSHDSACASA-N
XLogP2.93
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]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 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine (CID 95573133) is 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine is CCCCN/C(=N\Cc1c(C)noc1C)N[C@@H](C)CC.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine?
The InChIKey is OKPFIUFLGXOPQS-NSHDSACASA-N. The full InChI is InChI=1S/C15H28N4O/c1-6-8-9-16-15(18-11(3)7-2)17-10-14-12(4)19-20-13(14)5/h11H,6-10H2,1-5H3,(H2,16,17,18)/t11-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine?
1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine has a molecular weight of 280.42 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 95573133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).