2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol

C25H26N2O3 — CID 138606892

IUPAC2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol
SMILESCc1c(/C=C/c2ccc(CNCCO)cn2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26N2O3/c1-18-20(6-9-22-8-5-19(17-27-22)16-26-11-12-28)3-2-4-23(18)21-7-10-24-25(15-21)30-14-13-29-24/h2-10,15,17,26,28H,11-14,16H2,1H3/b9-6+
InChIKeyMHFUDVPFYCJRCC-RMKNXTFCSA-N
MW402.49 g/mol
LogP4.08
Rot. Bonds7

About 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol

2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol (PubChem CID 138606892) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol
PubChem CID138606892
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol
SMILESCc1c(/C=C/c2ccc(CNCCO)cn2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26N2O3/c1-18-20(6-9-22-8-5-19(17-27-22)16-26-11-12-28)3-2-4-23(18)21-7-10-24-25(15-21)30-14-13-29-24/h2-10,15,17,26,28H,11-14,16H2,1H3/b9-6+
InChIKeyMHFUDVPFYCJRCC-RMKNXTFCSA-N
XLogP4.08
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
CID 164620446
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one
CID 164628918
[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methanol
CID 164615718
4-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]benzaldehyde
CID 138632484
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747301
2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]ethanol
CID 146339389
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol
CID 16766305
2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol
CID 138555285
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone
CID 162674486
[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol
CID 164615298
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
N-[2-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethyl]acetamide
CID 118435134

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol?
The IUPAC name of 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol (CID 138606892) is 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol.
What is the SMILES notation for 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol?
The canonical SMILES for 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol is Cc1c(/C=C/c2ccc(CNCCO)cn2)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol?
The InChIKey is MHFUDVPFYCJRCC-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-18-20(6-9-22-8-5-19(17-27-22)16-26-11-12-28)3-2-4-23(18)21-7-10-24-25(15-21)30-14-13-29-24/h2-10,15,17,26,28H,11-14,16H2,1H3/b9-6+.
What are the key properties of 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol?
2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol has a molecular weight of 402.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 138606892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).