4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide

C21H25N3O2 — CID 20616427

IUPAC4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCCCC2CC(c3cccnc3)CC(=O)O2)cc1
InChIInChI=1S/C21H25N3O2/c22-21(23)16-9-7-15(8-10-16)4-1-2-6-19-12-18(13-20(25)26-19)17-5-3-11-24-14-17/h3,5,7-11,14,18-19H,1-2,4,6,12-13H2,(H3,22,23)
InChIKeyFBVMIGHNORUVHJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.57
Rot. Bonds7

About 4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide

4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide (PubChem CID 20616427) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide
PubChem CID20616427
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCCCC2CC(c3cccnc3)CC(=O)O2)cc1
InChIInChI=1S/C21H25N3O2/c22-21(23)16-9-7-15(8-10-16)4-1-2-6-19-12-18(13-20(25)26-19)17-5-3-11-24-14-17/h3,5,7-11,14,18-19H,1-2,4,6,12-13H2,(H3,22,23)
InChIKeyFBVMIGHNORUVHJ-UHFFFAOYSA-N
XLogP3.57
TPSA89.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.57
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 4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide?
The IUPAC name of 4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide (CID 20616427) is 4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide?
The canonical SMILES for 4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCCCC2CC(c3cccnc3)CC(=O)O2)cc1.
What is the InChIKey of 4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide?
The InChIKey is FBVMIGHNORUVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c22-21(23)16-9-7-15(8-10-16)4-1-2-6-19-12-18(13-20(25)26-19)17-5-3-11-24-14-17/h3,5,7-11,14,18-19H,1-2,4,6,12-13H2,(H3,22,23).
What are the key properties of 4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide?
4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide has a molecular weight of 351.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-oxo-4-pyridin-3-yloxan-2-yl)butyl]benzenecarboximidamide is sourced from PubChem (CID 20616427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).