ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate

C26H34N4O4 — CID 67419317

IUPACethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate
SMILESCCOC(=O)CCNCCc1c(C)cc(-c2noc(-c3noc4c3CCC(C)(C)C4)n2)cc1C
InChIInChI=1S/C26H34N4O4/c1-6-32-22(31)9-12-27-11-8-19-16(2)13-18(14-17(19)3)24-28-25(34-30-24)23-20-7-10-26(4,5)15-21(20)33-29-23/h13-14,27H,6-12,15H2,1-5H3
InChIKeyKMBLYUSVXWXHQJ-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.61
Rot. Bonds9

About ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate

ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate (PubChem CID 67419317) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate
PubChem CID67419317
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Nameethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate
SMILESCCOC(=O)CCNCCc1c(C)cc(-c2noc(-c3noc4c3CCC(C)(C)C4)n2)cc1C
InChIInChI=1S/C26H34N4O4/c1-6-32-22(31)9-12-27-11-8-19-16(2)13-18(14-17(19)3)24-28-25(34-30-24)23-20-7-10-26(4,5)15-21(20)33-29-23/h13-14,27H,6-12,15H2,1-5H3
InChIKeyKMBLYUSVXWXHQJ-UHFFFAOYSA-N
XLogP4.61
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate with MolForge

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Related Compounds

2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559139
methyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propanoate
CID 58559100
ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate
CID 58559208
ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate
CID 89045776
N-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-2-hydroxyacetamide
CID 67415572
4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
CID 91431191
2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-methylpropanoic acid
CID 67415102
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559068
tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate
CID 123388286
2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559090
2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine
CID 46846929
3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
CID 67416932

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate?
The IUPAC name of ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate (CID 67419317) is ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate?
The canonical SMILES for ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate is CCOC(=O)CCNCCc1c(C)cc(-c2noc(-c3noc4c3CCC(C)(C)C4)n2)cc1C.
What is the InChIKey of ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate?
The InChIKey is KMBLYUSVXWXHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-6-32-22(31)9-12-27-11-8-19-16(2)13-18(14-17(19)3)24-28-25(34-30-24)23-20-7-10-26(4,5)15-21(20)33-29-23/h13-14,27H,6-12,15H2,1-5H3.
What are the key properties of ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate?
ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate has a molecular weight of 466.58 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate is sourced from PubChem (CID 67419317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).