N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline

C26H26N2O2 — CID 123382933

IUPACN,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(C=Cc2cc3ccc(OCCCc4ccncc4)cc3o2)cc1
InChIInChI=1S/C26H26N2O2/c1-28(2)23-9-5-21(6-10-23)7-11-25-18-22-8-12-24(19-26(22)30-25)29-17-3-4-20-13-15-27-16-14-20/h5-16,18-19H,3-4,17H2,1-2H3
InChIKeyHMLHEHWVOOTVMY-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.08
Rot. Bonds8

About N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline

N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline (PubChem CID 123382933) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline
PubChem CID123382933
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC NameN,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(C=Cc2cc3ccc(OCCCc4ccncc4)cc3o2)cc1
InChIInChI=1S/C26H26N2O2/c1-28(2)23-9-5-21(6-10-23)7-11-25-18-22-8-12-24(19-26(22)30-25)29-17-3-4-20-13-15-27-16-14-20/h5-16,18-19H,3-4,17H2,1-2H3
InChIKeyHMLHEHWVOOTVMY-UHFFFAOYSA-N
XLogP6.08
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline (CID 123382933) is N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline is CN(C)c1ccc(C=Cc2cc3ccc(OCCCc4ccncc4)cc3o2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline?
The InChIKey is HMLHEHWVOOTVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-28(2)23-9-5-21(6-10-23)7-11-25-18-22-8-12-24(19-26(22)30-25)29-17-3-4-20-13-15-27-16-14-20/h5-16,18-19H,3-4,17H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline has a molecular weight of 398.51 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[6-(3-pyridin-4-ylpropoxy)-1-benzofuran-2-yl]ethenyl]aniline is sourced from PubChem (CID 123382933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).