3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide

C24H25N5O2 — CID 54088208

IUPAC3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCNc3ccccn3)C2=O)c1
InChIInChI=1S/C24H25N5O2/c25-23(26)18-9-7-8-17(16-18)22-24(30)29(19-10-1-2-11-20(19)31-22)15-6-5-14-28-21-12-3-4-13-27-21/h1-4,7-13,16,22H,5-6,14-15H2,(H3,25,26)(H,27,28)
InChIKeyMRZGKTLFLFWDIJ-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.72
Rot. Bonds8

About 3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide

3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide (PubChem CID 54088208) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide
PubChem CID54088208
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCNc3ccccn3)C2=O)c1
InChIInChI=1S/C24H25N5O2/c25-23(26)18-9-7-8-17(16-18)22-24(30)29(19-10-1-2-11-20(19)31-22)15-6-5-14-28-21-12-3-4-13-27-21/h1-4,7-13,16,22H,5-6,14-15H2,(H3,25,26)(H,27,28)
InChIKeyMRZGKTLFLFWDIJ-UHFFFAOYSA-N
XLogP3.72
TPSA104.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.72
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide (CID 54088208) is 3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCNc3ccccn3)C2=O)c1.
What is the InChIKey of 3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The InChIKey is MRZGKTLFLFWDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c25-23(26)18-9-7-8-17(16-18)22-24(30)29(19-10-1-2-11-20(19)31-22)15-6-5-14-28-21-12-3-4-13-27-21/h1-4,7-13,16,22H,5-6,14-15H2,(H3,25,26)(H,27,28).
What are the key properties of 3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide?
3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide has a molecular weight of 415.50 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 54088208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).