1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

C25H30N2O2 — CID 142649055

IUPAC1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESC=CCN(CCCc1cccc(OC)c1)CCCC1OCc2cc(C#N)ccc21
InChIInChI=1S/C25H30N2O2/c1-3-13-27(14-5-8-20-7-4-9-23(17-20)28-2)15-6-10-25-24-12-11-21(18-26)16-22(24)19-29-25/h3-4,7,9,11-12,16-17,25H,1,5-6,8,10,13-15,19H2,2H3
InChIKeyALETZXYKAGZOSY-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.04
Rot. Bonds11

About 1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile (PubChem CID 142649055) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
PubChem CID142649055
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESC=CCN(CCCc1cccc(OC)c1)CCCC1OCc2cc(C#N)ccc21
InChIInChI=1S/C25H30N2O2/c1-3-13-27(14-5-8-20-7-4-9-23(17-20)28-2)15-6-10-25-24-12-11-21(18-26)16-22(24)19-29-25/h3-4,7,9,11-12,16-17,25H,1,5-6,8,10,13-15,19H2,2H3
InChIKeyALETZXYKAGZOSY-UHFFFAOYSA-N
XLogP5.04
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile (CID 142649055) is 1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile is C=CCN(CCCc1cccc(OC)c1)CCCC1OCc2cc(C#N)ccc21.
What is the InChIKey of 1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
The InChIKey is ALETZXYKAGZOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-3-13-27(14-5-8-20-7-4-9-23(17-20)28-2)15-6-10-25-24-12-11-21(18-26)16-22(24)19-29-25/h3-4,7,9,11-12,16-17,25H,1,5-6,8,10,13-15,19H2,2H3.
What are the key properties of 1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile has a molecular weight of 390.53 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 142649055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).