N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide

C33H33N3O3 — CID 70572807

IUPACN-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide
SMILESCCN(CC)c1ccc(C2(Nc3ccccc3-c3ccc(NC(C)=O)cc3)OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C33H33N3O3/c1-5-36(6-2)26-19-20-29(22(3)21-26)33(30-13-9-7-12-28(30)32(38)39-33)35-31-14-10-8-11-27(31)24-15-17-25(18-16-24)34-23(4)37/h7-21,35H,5-6H2,1-4H3,(H,34,37)
InChIKeyFISJYGAEZYJNPH-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.95
Rot. Bonds8

About N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide

N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide (PubChem CID 70572807) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide
PubChem CID70572807
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC NameN-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide
SMILESCCN(CC)c1ccc(C2(Nc3ccccc3-c3ccc(NC(C)=O)cc3)OC(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C33H33N3O3/c1-5-36(6-2)26-19-20-29(22(3)21-26)33(30-13-9-7-12-28(30)32(38)39-33)35-31-14-10-8-11-27(31)24-15-17-25(18-16-24)34-23(4)37/h7-21,35H,5-6H2,1-4H3,(H,34,37)
InChIKeyFISJYGAEZYJNPH-UHFFFAOYSA-N
XLogP6.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-anilino-2-hydroxy-4-methylphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-benzofuran-1-one
CID 54071600
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide
CID 108884218
methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
CID 15176948
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate
CID 20710254
[1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
CID 19795572

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide (CID 70572807) is N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide is CCN(CC)c1ccc(C2(Nc3ccccc3-c3ccc(NC(C)=O)cc3)OC(=O)c3ccccc32)c(C)c1.
What is the InChIKey of N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide?
The InChIKey is FISJYGAEZYJNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-5-36(6-2)26-19-20-29(22(3)21-26)33(30-13-9-7-12-28(30)32(38)39-33)35-31-14-10-8-11-27(31)24-15-17-25(18-16-24)34-23(4)37/h7-21,35H,5-6H2,1-4H3,(H,34,37).
What are the key properties of N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide?
N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[1-[4-(diethylamino)-2-methylphenyl]-3-oxo-2-benzofuran-1-yl]amino]phenyl]phenyl]acetamide is sourced from PubChem (CID 70572807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).