3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide

C26H36N4O2 — CID 10622800

IUPAC3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN(C(C)C)C(C)C)C2=O)c1
InChIInChI=1S/C26H36N4O2/c1-18(2)29(19(3)4)15-8-5-9-16-30-22-13-6-7-14-23(22)32-24(26(30)31)20-11-10-12-21(17-20)25(27)28/h6-7,10-14,17-19,24H,5,8-9,15-16H2,1-4H3,(H3,27,28)
InChIKeyIMYQMGQWJNWTLF-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.73
Rot. Bonds10

About 3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide

3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (PubChem CID 10622800) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
PubChem CID10622800
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN(C(C)C)C(C)C)C2=O)c1
InChIInChI=1S/C26H36N4O2/c1-18(2)29(19(3)4)15-8-5-9-16-30-22-13-6-7-14-23(22)32-24(26(30)31)20-11-10-12-21(17-20)25(27)28/h6-7,10-14,17-19,24H,5,8-9,15-16H2,1-4H3,(H3,27,28)
InChIKeyIMYQMGQWJNWTLF-UHFFFAOYSA-N
XLogP4.73
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.73
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 3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (CID 10622800) is 3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Oc3ccccc3N(CCCCCN(C(C)C)C(C)C)C2=O)c1.
What is the InChIKey of 3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
The InChIKey is IMYQMGQWJNWTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-18(2)29(19(3)4)15-8-5-9-16-30-22-13-6-7-14-23(22)32-24(26(30)31)20-11-10-12-21(17-20)25(27)28/h6-7,10-14,17-19,24H,5,8-9,15-16H2,1-4H3,(H3,27,28).
What are the key properties of 3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?
3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide has a molecular weight of 436.60 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[di(propan-2-yl)amino]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 10622800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).