2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate

C20H24N2O4 — CID 59748600

IUPAC2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1cccc(-c2ccccn2)c1
InChIInChI=1S/C20H24N2O4/c1-4-20(2,3)18(23)25-13-12-22-19(24)26-16-9-7-8-15(14-16)17-10-5-6-11-21-17/h5-11,14H,4,12-13H2,1-3H3,(H,22,24)
InChIKeyGQSQRXKVMBOCFZ-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.82
Rot. Bonds7

About 2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate

2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate (PubChem CID 59748600) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate
PubChem CID59748600
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1cccc(-c2ccccn2)c1
InChIInChI=1S/C20H24N2O4/c1-4-20(2,3)18(23)25-13-12-22-19(24)26-16-9-7-8-15(14-16)17-10-5-6-11-21-17/h5-11,14H,4,12-13H2,1-3H3,(H,22,24)
InChIKeyGQSQRXKVMBOCFZ-UHFFFAOYSA-N
XLogP3.82
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate (CID 59748600) is 2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)Oc1cccc(-c2ccccn2)c1.
What is the InChIKey of 2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate?
The InChIKey is GQSQRXKVMBOCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-4-20(2,3)18(23)25-13-12-22-19(24)26-16-9-7-8-15(14-16)17-10-5-6-11-21-17/h5-11,14H,4,12-13H2,1-3H3,(H,22,24).
What are the key properties of 2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate?
2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate has a molecular weight of 356.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyridin-2-ylphenoxy)carbonylamino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59748600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).