2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine

C12H22N4O — CID 58787845

IUPAC2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine
SMILESCC(C)NC(C#CCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C12H22N4O/c1-8(2)11(17)10(16-9(3)4)6-5-7-15-12(13)14/h8-10,16H,7H2,1-4H3,(H4,13,14,15)
InChIKeyYJNUIKRCKLBIQF-UHFFFAOYSA-N
MW238.33 g/mol
LogP-0.15
Rot. Bonds5

About 2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine

2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine (PubChem CID 58787845) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine.

Molecular Properties

Compound Name2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine
PubChem CID58787845
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine
SMILESCC(C)NC(C#CCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C12H22N4O/c1-8(2)11(17)10(16-9(3)4)6-5-7-15-12(13)14/h8-10,16H,7H2,1-4H3,(H4,13,14,15)
InChIKeyYJNUIKRCKLBIQF-UHFFFAOYSA-N
XLogP-0.15
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]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-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine?
The IUPAC name of 2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine (CID 58787845) is 2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine.
What is the SMILES notation for 2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine?
The canonical SMILES for 2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine is CC(C)NC(C#CCN=C(N)N)C(=O)C(C)C.
What is the InChIKey of 2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine?
The InChIKey is YJNUIKRCKLBIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-8(2)11(17)10(16-9(3)4)6-5-7-15-12(13)14/h8-10,16H,7H2,1-4H3,(H4,13,14,15).
What are the key properties of 2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine?
2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine has a molecular weight of 238.33 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-5-oxo-4-(propan-2-ylamino)hept-2-ynyl]guanidine is sourced from PubChem (CID 58787845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).