3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one

C22H24N2O4 — CID 154128463

IUPAC3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one
SMILESO=C1OC(NCCCCCCNC2OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C22H24N2O4/c25-21-17-11-5-3-9-15(17)19(27-21)23-13-7-1-2-8-14-24-20-16-10-4-6-12-18(16)22(26)28-20/h3-6,9-12,19-20,23-24H,1-2,7-8,13-14H2
InChIKeySCCBBVXOWCBEMK-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.46
Rot. Bonds9

About 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one

3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one (PubChem CID 154128463) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one
PubChem CID154128463
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one
SMILESO=C1OC(NCCCCCCNC2OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C22H24N2O4/c25-21-17-11-5-3-9-15(17)19(27-21)23-13-7-1-2-8-14-24-20-16-10-4-6-12-18(16)22(26)28-20/h3-6,9-12,19-20,23-24H,1-2,7-8,13-14H2
InChIKeySCCBBVXOWCBEMK-UHFFFAOYSA-N
XLogP3.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(3S)-3-(benzylamino)-3H-2-benzofuran-1-one
CID 35042036
(3R)-3-(benzylamino)-3H-2-benzofuran-1-one
CID 35042035
3-(prop-2-enylamino)-3H-2-benzofuran-1-one
CID 82533817
3-(but-2-enylamino)-3H-2-benzofuran-1-one
CID 154152201
3-(4-ethylanilino)-3H-2-benzofuran-1-one
CID 3152809
1-ethyl-3-(3-oxo-1H-2-benzofuran-1-yl)urea
CID 121216854
3-(cyclooctylamino)-3H-2-benzofuran-1-one
CID 18876437
(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
CID 705980
(3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 40513894
3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 3302356
(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one (CID 154128463) is 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one is O=C1OC(NCCCCCCNC2OC(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one?
The InChIKey is SCCBBVXOWCBEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-21-17-11-5-3-9-15(17)19(27-21)23-13-7-1-2-8-14-24-20-16-10-4-6-12-18(16)22(26)28-20/h3-6,9-12,19-20,23-24H,1-2,7-8,13-14H2.
What are the key properties of 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one?
3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one has a molecular weight of 380.44 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 154128463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).