3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one

C28H29N3O2 — CID 86169380

IUPAC3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one
SMILESO=C1OC(N(c2ccc(N3CCCC3)cc2)c2ccc(N3CCCC3)cc2)c2ccccc21
InChIInChI=1S/C28H29N3O2/c32-28-26-8-2-1-7-25(26)27(33-28)31(23-13-9-21(10-14-23)29-17-3-4-18-29)24-15-11-22(12-16-24)30-19-5-6-20-30/h1-2,7-16,27H,3-6,17-20H2
InChIKeyGZVSILUHWICELG-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.89
Rot. Bonds5

About 3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one

3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one (PubChem CID 86169380) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one
PubChem CID86169380
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one
SMILESO=C1OC(N(c2ccc(N3CCCC3)cc2)c2ccc(N3CCCC3)cc2)c2ccccc21
InChIInChI=1S/C28H29N3O2/c32-28-26-8-2-1-7-25(26)27(33-28)31(23-13-9-21(10-14-23)29-17-3-4-18-29)24-15-11-22(12-16-24)30-19-5-6-20-30/h1-2,7-16,27H,3-6,17-20H2
InChIKeyGZVSILUHWICELG-UHFFFAOYSA-N
XLogP5.89
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(N-phenylanilino)-3H-2-benzofuran-1-one
CID 19245101
3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one
CID 139609056
3-(N-(4-anilinophenyl)anilino)-3H-2-benzofuran-1-one
CID 86169381
3-(4-anilino-N-[4-(dimethylamino)phenyl]anilino)-3H-2-benzofuran-1-one
CID 139609048
2-(3-oxo-1H-2-benzofuran-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 42891278
3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one
CID 154145889
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
4-phenyl-1-(4-pyrrolidin-1-ylphenyl)piperidine
CID 154349377
6,13-bis(4-piperidin-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 12770234
1-(3-oxo-1H-2-benzofuran-1-yl)pyridin-2-one
CID 19824064
1-[4-(azepan-1-yl)phenyl]-3H-isoquinolin-4-one;ethane
CID 123741913

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one (CID 86169380) is 3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one is O=C1OC(N(c2ccc(N3CCCC3)cc2)c2ccc(N3CCCC3)cc2)c2ccccc21.
What is the InChIKey of 3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one?
The InChIKey is GZVSILUHWICELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-28-26-8-2-1-7-25(26)27(33-28)31(23-13-9-21(10-14-23)29-17-3-4-18-29)24-15-11-22(12-16-24)30-19-5-6-20-30/h1-2,7-16,27H,3-6,17-20H2.
What are the key properties of 3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one?
3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one has a molecular weight of 439.56 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)anilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 86169380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).