1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine

C21H23NO4 — CID 3815229

IUPAC1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine
SMILESCOc1ccc(C(=NOC(C)C)C2CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23NO4/c1-13(2)26-22-21(14-4-7-16(23-3)8-5-14)18-11-17(18)15-6-9-19-20(10-15)25-12-24-19/h4-10,13,17-18H,11-12H2,1-3H3
InChIKeyYMUCSXOQPKCMEH-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.36
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine

1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine (PubChem CID 3815229) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine
PubChem CID3815229
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine
SMILESCOc1ccc(C(=NOC(C)C)C2CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23NO4/c1-13(2)26-22-21(14-4-7-16(23-3)8-5-14)18-11-17(18)15-6-9-19-20(10-15)25-12-24-19/h4-10,13,17-18H,11-12H2,1-3H3
InChIKeyYMUCSXOQPKCMEH-UHFFFAOYSA-N
XLogP4.36
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine (CID 3815229) is 1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine is COc1ccc(C(=NOC(C)C)C2CC2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine?
The InChIKey is YMUCSXOQPKCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(2)26-22-21(14-4-7-16(23-3)8-5-14)18-11-17(18)15-6-9-19-20(10-15)25-12-24-19/h4-10,13,17-18H,11-12H2,1-3H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine?
1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine has a molecular weight of 353.42 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine is sourced from PubChem (CID 3815229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).