3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide

C25H32N4O2 — CID 10645807

IUPAC3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCCCC3)C2=O)c1
InChIInChI=1S/C25H32N4O2/c26-24(27)20-11-9-10-19(18-20)23-25(30)29(21-12-3-4-13-22(21)31-23)17-8-2-7-16-28-14-5-1-6-15-28/h3-4,9-13,18,23H,1-2,5-8,14-17H2,(H3,26,27)
InChIKeyBSUGZKLIRUEXFN-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.09
Rot. Bonds8

About 3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide

3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide (PubChem CID 10645807) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide
PubChem CID10645807
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCCCC3)C2=O)c1
InChIInChI=1S/C25H32N4O2/c26-24(27)20-11-9-10-19(18-20)23-25(30)29(21-12-3-4-13-22(21)31-23)17-8-2-7-16-28-14-5-1-6-15-28/h3-4,9-13,18,23H,1-2,5-8,14-17H2,(H3,26,27)
InChIKeyBSUGZKLIRUEXFN-UHFFFAOYSA-N
XLogP4.09
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide (CID 10645807) is 3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCCCC3)C2=O)c1.
What is the InChIKey of 3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The InChIKey is BSUGZKLIRUEXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c26-24(27)20-11-9-10-19(18-20)23-25(30)29(21-12-3-4-13-22(21)31-23)17-8-2-7-16-28-14-5-1-6-15-28/h3-4,9-13,18,23H,1-2,5-8,14-17H2,(H3,26,27).
What are the key properties of 3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide?
3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide has a molecular weight of 420.56 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-(5-piperidin-1-ylpentyl)-1,4-benzoxazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 10645807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).