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

C20H24N4O2 — CID 10831834

IUPAC3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN)C2=O)c1
InChIInChI=1S/C20H24N4O2/c21-11-4-1-5-12-24-16-9-2-3-10-17(16)26-18(20(24)25)14-7-6-8-15(13-14)19(22)23/h2-3,6-10,13,18H,1,4-5,11-12,21H2,(H3,22,23)
InChIKeyWPKJUNDVBQJBLS-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.57
Rot. Bonds7

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

3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (PubChem CID 10831834) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
PubChem CID10831834
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN)C2=O)c1
InChIInChI=1S/C20H24N4O2/c21-11-4-1-5-12-24-16-9-2-3-10-17(16)26-18(20(24)25)14-7-6-8-15(13-14)19(22)23/h2-3,6-10,13,18H,1,4-5,11-12,21H2,(H3,22,23)
InChIKeyWPKJUNDVBQJBLS-UHFFFAOYSA-N
XLogP2.57
TPSA105.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
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-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (CID 10831834) is 3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN)C2=O)c1.
What is the InChIKey of 3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The InChIKey is WPKJUNDVBQJBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c21-11-4-1-5-12-24-16-9-2-3-10-17(16)26-18(20(24)25)14-7-6-8-15(13-14)19(22)23/h2-3,6-10,13,18H,1,4-5,11-12,21H2,(H3,22,23).
What are the key properties of 3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide has a molecular weight of 352.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-aminopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 10831834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).