3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one

C31H35N3O2 — CID 70365854

IUPAC3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one
SMILESC=CCN(CC=C)c1ccc(C2(c3ccc(N)c(C)c3C)OC(=O)c3cc(N(C)C)ccc32)c(C)c1
InChIInChI=1S/C31H35N3O2/c1-8-16-34(17-9-2)24-11-12-26(20(3)18-24)31(27-14-15-29(32)22(5)21(27)4)28-13-10-23(33(6)7)19-25(28)30(35)36-31/h8-15,18-19H,1-2,16-17,32H2,3-7H3
InChIKeyUENWYIRIHNOWJU-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.90
Rot. Bonds8

About 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one

3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one (PubChem CID 70365854) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one
PubChem CID70365854
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one
SMILESC=CCN(CC=C)c1ccc(C2(c3ccc(N)c(C)c3C)OC(=O)c3cc(N(C)C)ccc32)c(C)c1
InChIInChI=1S/C31H35N3O2/c1-8-16-34(17-9-2)24-11-12-26(20(3)18-24)31(27-14-15-29(32)22(5)21(27)4)28-13-10-23(33(6)7)19-25(28)30(35)36-31/h8-15,18-19H,1-2,16-17,32H2,3-7H3
InChIKeyUENWYIRIHNOWJU-UHFFFAOYSA-N
XLogP5.90
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one with MolForge

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Related Compounds

6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one
CID 22153994
3,3-bis(4-amino-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 70116020
3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 101140245
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
CID 20731315
3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one
CID 69026159
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one
CID 154100598
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-methyl-1H-pyrrol-2-yl)-2-benzofuran-1-one
CID 19098059
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
3-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]furo[3,4-c]pyridin-1-one
CID 139642847
3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 134168396
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one?
The IUPAC name of 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one (CID 70365854) is 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one?
The canonical SMILES for 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one is C=CCN(CC=C)c1ccc(C2(c3ccc(N)c(C)c3C)OC(=O)c3cc(N(C)C)ccc32)c(C)c1.
What is the InChIKey of 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one?
The InChIKey is UENWYIRIHNOWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-8-16-34(17-9-2)24-11-12-26(20(3)18-24)31(27-14-15-29(32)22(5)21(27)4)28-13-10-23(33(6)7)19-25(28)30(35)36-31/h8-15,18-19H,1-2,16-17,32H2,3-7H3.
What are the key properties of 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one?
3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one has a molecular weight of 481.64 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,3-dimethylphenyl)-3-[4-[bis(prop-2-enyl)amino]-2-methylphenyl]-6-(dimethylamino)-2-benzofuran-1-one is sourced from PubChem (CID 70365854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).