3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline

C22H18N2O4 — CID 142897934

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline
SMILESCNc1ccc(OC)c(-c2nc3cc(-c4ccc5c(c4)OCO5)ccc3o2)c1
InChIInChI=1S/C22H18N2O4/c1-23-15-5-8-18(25-2)16(11-15)22-24-17-9-13(3-6-19(17)28-22)14-4-7-20-21(10-14)27-12-26-20/h3-11,23H,12H2,1-2H3
InChIKeyRXCZQFLXMSMLCR-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.94
Rot. Bonds4

About 3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline

3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline (PubChem CID 142897934) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline
PubChem CID142897934
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline
SMILESCNc1ccc(OC)c(-c2nc3cc(-c4ccc5c(c4)OCO5)ccc3o2)c1
InChIInChI=1S/C22H18N2O4/c1-23-15-5-8-18(25-2)16(11-15)22-24-17-9-13(3-6-19(17)28-22)14-4-7-20-21(10-14)27-12-26-20/h3-11,23H,12H2,1-2H3
InChIKeyRXCZQFLXMSMLCR-UHFFFAOYSA-N
XLogP4.94
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline (CID 142897934) is 3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline is CNc1ccc(OC)c(-c2nc3cc(-c4ccc5c(c4)OCO5)ccc3o2)c1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline?
The InChIKey is RXCZQFLXMSMLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-23-15-5-8-18(25-2)16(11-15)22-24-17-9-13(3-6-19(17)28-22)14-4-7-20-21(10-14)27-12-26-20/h3-11,23H,12H2,1-2H3.
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline?
3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline has a molecular weight of 374.40 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-2-yl]-4-methoxy-N-methylaniline is sourced from PubChem (CID 142897934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).