3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol

C25H34N2O4 — CID 58045735

IUPAC3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol
SMILESCC(C)(c1ccc2c(c1)CN(CCCO)CO2)c1ccc2c(c1)CN(CCCO)CO2
InChIInChI=1S/C25H34N2O4/c1-25(2,21-5-7-23-19(13-21)15-26(17-30-23)9-3-11-28)22-6-8-24-20(14-22)16-27(18-31-24)10-4-12-29/h5-8,13-14,28-29H,3-4,9-12,15-18H2,1-2H3
InChIKeyNZGLPTKCAVCNMD-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.08
Rot. Bonds8

About 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol

3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol (PubChem CID 58045735) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol
PubChem CID58045735
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol
SMILESCC(C)(c1ccc2c(c1)CN(CCCO)CO2)c1ccc2c(c1)CN(CCCO)CO2
InChIInChI=1S/C25H34N2O4/c1-25(2,21-5-7-23-19(13-21)15-26(17-30-23)9-3-11-28)22-6-8-24-20(14-22)16-27(18-31-24)10-4-12-29/h5-8,13-14,28-29H,3-4,9-12,15-18H2,1-2H3
InChIKeyNZGLPTKCAVCNMD-UHFFFAOYSA-N
XLogP3.08
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol?
The IUPAC name of 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol (CID 58045735) is 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol?
The canonical SMILES for 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol is CC(C)(c1ccc2c(c1)CN(CCCO)CO2)c1ccc2c(c1)CN(CCCO)CO2.
What is the InChIKey of 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol?
The InChIKey is NZGLPTKCAVCNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-25(2,21-5-7-23-19(13-21)15-26(17-30-23)9-3-11-28)22-6-8-24-20(14-22)16-27(18-31-24)10-4-12-29/h5-8,13-14,28-29H,3-4,9-12,15-18H2,1-2H3.
What are the key properties of 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol?
3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol has a molecular weight of 426.56 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol is sourced from PubChem (CID 58045735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).