2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol

C26H26N2O4 — CID 129137987

IUPAC2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CNCCO)cc(C)c2o1
InChIInChI=1S/C26H26N2O4/c1-16-12-18(15-27-8-9-29)13-22-25(16)32-26(28-22)21-5-3-4-20(17(21)2)19-6-7-23-24(14-19)31-11-10-30-23/h3-7,12-14,27,29H,8-11,15H2,1-2H3
InChIKeyMHIGPOAVCFTBOP-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.63
Rot. Bonds6

About 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol

2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol (PubChem CID 129137987) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol
PubChem CID129137987
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CNCCO)cc(C)c2o1
InChIInChI=1S/C26H26N2O4/c1-16-12-18(15-27-8-9-29)13-22-25(16)32-26(28-22)21-5-3-4-20(17(21)2)19-6-7-23-24(14-19)31-11-10-30-23/h3-7,12-14,27,29H,8-11,15H2,1-2H3
InChIKeyMHIGPOAVCFTBOP-UHFFFAOYSA-N
XLogP4.63
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol?
The IUPAC name of 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol (CID 129137987) is 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol?
The canonical SMILES for 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol is Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CNCCO)cc(C)c2o1.
What is the InChIKey of 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol?
The InChIKey is MHIGPOAVCFTBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-16-12-18(15-27-8-9-29)13-22-25(16)32-26(28-22)21-5-3-4-20(17(21)2)19-6-7-23-24(14-19)31-11-10-30-23/h3-7,12-14,27,29H,8-11,15H2,1-2H3.
What are the key properties of 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol?
2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol has a molecular weight of 430.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methylamino]ethanol is sourced from PubChem (CID 129137987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).