2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine

C13H26N4O — CID 95339254

IUPAC2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine
SMILESCC[C@H](C)N/C(N)=N/CC1CCN(C(C)=O)CC1
InChIInChI=1S/C13H26N4O/c1-4-10(2)16-13(14)15-9-12-5-7-17(8-6-12)11(3)18/h10,12H,4-9H2,1-3H3,(H3,14,15,16)/t10-/m0/s1
InChIKeyAZGLSOKRLFWKQZ-JTQLQIEISA-N
MW254.38 g/mol
LogP0.95
Rot. Bonds4

About 2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine

2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine (PubChem CID 95339254) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine
PubChem CID95339254
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine
SMILESCC[C@H](C)N/C(N)=N/CC1CCN(C(C)=O)CC1
InChIInChI=1S/C13H26N4O/c1-4-10(2)16-13(14)15-9-12-5-7-17(8-6-12)11(3)18/h10,12H,4-9H2,1-3H3,(H3,14,15,16)/t10-/m0/s1
InChIKeyAZGLSOKRLFWKQZ-JTQLQIEISA-N
XLogP0.95
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 50.95
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-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine (CID 95339254) is 2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine is CC[C@H](C)N/C(N)=N/CC1CCN(C(C)=O)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine?
The InChIKey is AZGLSOKRLFWKQZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H26N4O/c1-4-10(2)16-13(14)15-9-12-5-7-17(8-6-12)11(3)18/h10,12H,4-9H2,1-3H3,(H3,14,15,16)/t10-/m0/s1.
What are the key properties of 2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine?
2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine has a molecular weight of 254.38 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)methyl]-1-[(2S)-butan-2-yl]guanidine is sourced from PubChem (CID 95339254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).