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

C22H35N3O5 — CID 118711358

IUPAC1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol
SMILESCOc1ccc(/C=N/OCC(O)CNN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIInChI=1S/C22H35N3O5/c1-16-13-25(14-17(2)29-16)23-12-19(26)15-28-24-11-18-8-9-21(27-3)22(10-18)30-20-6-4-5-7-20/h8-11,16-17,19-20,23,26H,4-7,12-15H2,1-3H3/b24-11+
InChIKeySNNRYCYAVMGNPZ-BHGWPJFGSA-N
MW421.54 g/mol
LogP2.34
Rot. Bonds10

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

1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol (PubChem CID 118711358) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol
PubChem CID118711358
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Name1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol
SMILESCOc1ccc(/C=N/OCC(O)CNN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIInChI=1S/C22H35N3O5/c1-16-13-25(14-17(2)29-16)23-12-19(26)15-28-24-11-18-8-9-21(27-3)22(10-18)30-20-6-4-5-7-20/h8-11,16-17,19-20,23,26H,4-7,12-15H2,1-3H3/b24-11+
InChIKeySNNRYCYAVMGNPZ-BHGWPJFGSA-N
XLogP2.34
TPSA84.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol?
The IUPAC name of 1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol (CID 118711358) is 1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol is COc1ccc(/C=N/OCC(O)CNN2CC(C)OC(C)C2)cc1OC1CCCC1.
What is the InChIKey of 1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol?
The InChIKey is SNNRYCYAVMGNPZ-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-16-13-25(14-17(2)29-16)23-12-19(26)15-28-24-11-18-8-9-21(27-3)22(10-18)30-20-6-4-5-7-20/h8-11,16-17,19-20,23,26H,4-7,12-15H2,1-3H3/b24-11+.
What are the key properties of 1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol?
1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol has a molecular weight of 421.54 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxy-3-[(2,6-dimethylmorpholin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 118711358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).