3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide

C29H34N4O2 — CID 18675250

About 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide

3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (PubChem CID 18675250) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
• PubChem CID: 18675250
• Molecular Formula: C29H34N4O2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.27
• IUPAC Name: 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(C2Oc3ccccc3N(Cc3ccc(CN(C(C)C)C(C)C)cc3)C2=O)c1
• InChI: InChI=1S/C29H34N4O2/c1-19(2)32(20(3)4)17-21-12-14-22(15-13-21)18-33-25-10-5-6-11-26(25)35-27(29(33)34)23-8-7-9-24(16-23)28(30)31/h5-16,19-20,27H,17-18H2,1-4H3,(H3,30,31)
• InChIKey: JYPFCXRECGQZGH-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 82.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?

The IUPAC name of 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (CID 18675250) is 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.

What is the SMILES notation for 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?

The canonical SMILES for 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Oc3ccccc3N(Cc3ccc(CN(C(C)C)C(C)C)cc3)C2=O)c1.

What is the InChIKey of 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?

The InChIKey is JYPFCXRECGQZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-19(2)32(20(3)4)17-21-12-14-22(15-13-21)18-33-25-10-5-6-11-26(25)35-27(29(33)34)23-8-7-9-24(16-23)28(30)31/h5-16,19-20,27H,17-18H2,1-4H3,(H3,30,31).

What are the key properties of 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?

3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide has a molecular weight of 470.62 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 18675250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).