methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate

C27H34N4O3 — CID 46180685

IUPACmethyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(C)(C)C)cc3)nn2)c1
InChIInChI=1S/C27H34N4O3/c1-27(2,3)21-14-16-23(17-15-21)31-19-24(29-30-31)20-10-9-11-22(18-20)28-25(32)12-7-5-6-8-13-26(33)34-4/h9-11,14-19H,5-8,12-13H2,1-4H3,(H,28,32)
InChIKeyHPEGTPYONUAZTD-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.68
Rot. Bonds10

About methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate

methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate (PubChem CID 46180685) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate
PubChem CID46180685
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Namemethyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(C)(C)C)cc3)nn2)c1
InChIInChI=1S/C27H34N4O3/c1-27(2,3)21-14-16-23(17-15-21)31-19-24(29-30-31)20-10-9-11-22(18-20)28-25(32)12-7-5-6-8-13-26(33)34-4/h9-11,14-19H,5-8,12-13H2,1-4H3,(H,28,32)
InChIKeyHPEGTPYONUAZTD-UHFFFAOYSA-N
XLogP5.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[3-[1-(3-nitrophenyl)triazol-4-yl]anilino]-8-oxooctanoate
CID 46180687
N-[3-[1-[3,5-bis(trifluoromethyl)phenyl]triazol-4-yl]phenyl]heptanamide
CID 162538468
2-(dimethylamino)-N-[4-[4-[3-[1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]acetamide
CID 24963748
N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide
CID 17232408
N-[3-(1-cyclohexyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide
CID 46179732
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine
CID 71553206
[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride
CID 90205135
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate?
The IUPAC name of methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate (CID 46180685) is methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(C)(C)C)cc3)nn2)c1.
What is the InChIKey of methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate?
The InChIKey is HPEGTPYONUAZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-27(2,3)21-14-16-23(17-15-21)31-19-24(29-30-31)20-10-9-11-22(18-20)28-25(32)12-7-5-6-8-13-26(33)34-4/h9-11,14-19H,5-8,12-13H2,1-4H3,(H,28,32).
What are the key properties of methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate?
methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate has a molecular weight of 462.59 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-[1-(4-tert-butylphenyl)triazol-4-yl]anilino]-8-oxooctanoate is sourced from PubChem (CID 46180685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).