3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine

C27H22N2O — CID 146650071

IUPAC3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine
SMILESC1=CCC(Nc2ccccc2)=CC(N(c2ccccc2)c2coc3ccccc23)=C1
InChIInChI=1S/C27H22N2O/c1-3-11-21(12-4-1)28-22-13-7-8-16-24(19-22)29(23-14-5-2-6-15-23)26-20-30-27-18-10-9-17-25(26)27/h1-12,14-20,28H,13H2
InChIKeySPFGABPAGPIYJW-UHFFFAOYSA-N
MW390.49 g/mol
LogP7.41
Rot. Bonds5

About 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine

3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine (PubChem CID 146650071) has the molecular formula C27H22N2O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine
PubChem CID146650071
Molecular FormulaC27H22N2O
Molecular Weight390.49 g/mol
Exact Mass390.17
IUPAC Name3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine
SMILESC1=CCC(Nc2ccccc2)=CC(N(c2ccccc2)c2coc3ccccc23)=C1
InChIInChI=1S/C27H22N2O/c1-3-11-21(12-4-1)28-22-13-7-8-16-24(19-22)29(23-14-5-2-6-15-23)26-20-30-27-18-10-9-17-25(26)27/h1-12,14-20,28H,13H2
InChIKeySPFGABPAGPIYJW-UHFFFAOYSA-N
XLogP7.41
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine with MolForge

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Related Compounds

1-N,3-N-bis(1-benzofuran-3-yl)-5-tert-butyl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 146642264
N,N-bis(1-benzofuran-3-yl)-6-methyl-1-benzofuran-3-amine
CID 155630972
3-N-(1-benzofuran-3-yl)-1-N,1-N-bis(4-tert-butylphenyl)-5-methyl-3-N-phenylbenzene-1,3-diamine;N,N-bis(4-tert-butylphenyl)-3-chloro-5-methylaniline;N-phenyl-1-benzofuran-3-amine
CID 165009426
4-N-(1-benzofuran-3-yl)-1-N,4-N-dimethylbenzene-1,4-diamine
CID 117041404
1-(1-benzofuran-3-yl)-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 116905955
3-N-(1-benzofuran-3-yl)-3-N-methylbenzene-1,3-diamine
CID 117040946
4-[1-benzofuran-3-yl(methyl)amino]cyclohexan-1-ol
CID 115149469
4-N-(1-benzofuran-3-yl)-4-N-methylcyclohexane-1,4-diamine
CID 115149803
3-N-(1-benzofuran-3-yl)-2-chloro-1-N-phenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(3-phenylphenyl)benzene-1,3-diamine
CID 146643061
N-(1-benzofuran-3-yl)-N-methylpyrrolidin-3-amine
CID 115118778
ethane;1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 91177685
N'-(1-benzofuran-3-yl)-N'-methylmethanediamine
CID 115225641

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine?
The IUPAC name of 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine (CID 146650071) is 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine.
What is the SMILES notation for 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine?
The canonical SMILES for 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine is C1=CCC(Nc2ccccc2)=CC(N(c2ccccc2)c2coc3ccccc23)=C1.
What is the InChIKey of 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine?
The InChIKey is SPFGABPAGPIYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O/c1-3-11-21(12-4-1)28-22-13-7-8-16-24(19-22)29(23-14-5-2-6-15-23)26-20-30-27-18-10-9-17-25(26)27/h1-12,14-20,28H,13H2.
What are the key properties of 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine?
3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine has a molecular weight of 390.49 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-benzofuran-3-yl)-1-N,3-N-diphenylcyclohepta-1,3,5-triene-1,3-diamine is sourced from PubChem (CID 146650071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).