1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol

C22H32F2N2O5 — CID 122179938

IUPAC1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
SMILESCC1CN(CC(O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)CC(C)O1
InChIInChI=1S/C22H32F2N2O5/c1-15-11-26(12-16(2)29-15)13-18(27)14-28-25-10-17-7-8-20(31-22(23)24)21(9-17)30-19-5-3-4-6-19/h7-10,15-16,18-19,22,27H,3-6,11-14H2,1-2H3/b25-10+
InChIKeyMDJHXIUMWXMUPM-KIBLKLHPSA-N
MW442.50 g/mol
LogP3.43
Rot. Bonds10

About 1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol

1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol (PubChem CID 122179938) has the molecular formula C22H32F2N2O5 and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
PubChem CID122179938
Molecular FormulaC22H32F2N2O5
Molecular Weight442.50 g/mol
Exact Mass442.23
IUPAC Name1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
SMILESCC1CN(CC(O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)CC(C)O1
InChIInChI=1S/C22H32F2N2O5/c1-15-11-26(12-16(2)29-15)13-18(27)14-28-25-10-17-7-8-20(31-22(23)24)21(9-17)30-19-5-3-4-6-19/h7-10,15-16,18-19,22,27H,3-6,11-14H2,1-2H3/b25-10+
InChIKeyMDJHXIUMWXMUPM-KIBLKLHPSA-N
XLogP3.43
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol?
The IUPAC name of 1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol (CID 122179938) is 1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol.
What is the SMILES notation for 1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol?
The canonical SMILES for 1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol is CC1CN(CC(O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)CC(C)O1.
What is the InChIKey of 1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol?
The InChIKey is MDJHXIUMWXMUPM-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H32F2N2O5/c1-15-11-26(12-16(2)29-15)13-18(27)14-28-25-10-17-7-8-20(31-22(23)24)21(9-17)30-19-5-3-4-6-19/h7-10,15-16,18-19,22,27H,3-6,11-14H2,1-2H3/b25-10+.
What are the key properties of 1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol?
1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol has a molecular weight of 442.50 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol is sourced from PubChem (CID 122179938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).