3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide

C27H36N4O3 — CID 18675052

IUPAC3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide
SMILESCC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(/C(N)=N\O)c2)Oc2ccccc21
InChIInChI=1S/C27H36N4O3/c1-19-10-8-11-20(2)30(19)16-6-3-7-17-31-23-14-4-5-15-24(23)34-25(27(31)32)21-12-9-13-22(18-21)26(28)29-33/h4-5,9,12-15,18-20,25,33H,3,6-8,10-11,16-17H2,1-2H3,(H2,28,29)
InChIKeyGBNBQTSYMGOUTA-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.68
Rot. Bonds8

About 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide

3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 18675052) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide
PubChem CID18675052
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide
SMILESCC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(/C(N)=N\O)c2)Oc2ccccc21
InChIInChI=1S/C27H36N4O3/c1-19-10-8-11-20(2)30(19)16-6-3-7-17-31-23-14-4-5-15-24(23)34-25(27(31)32)21-12-9-13-22(18-21)26(28)29-33/h4-5,9,12-15,18-20,25,33H,3,6-8,10-11,16-17H2,1-2H3,(H2,28,29)
InChIKeyGBNBQTSYMGOUTA-UHFFFAOYSA-N
XLogP4.68
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide (CID 18675052) is 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide is CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(/C(N)=N\O)c2)Oc2ccccc21.
What is the InChIKey of 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is GBNBQTSYMGOUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-19-10-8-11-20(2)30(19)16-6-3-7-17-31-23-14-4-5-15-24(23)34-25(27(31)32)21-12-9-13-22(18-21)26(28)29-33/h4-5,9,12-15,18-20,25,33H,3,6-8,10-11,16-17H2,1-2H3,(H2,28,29).
What are the key properties of 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide?
3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 464.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 18675052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).