2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide

C49H65N8O2+ — CID 59912352

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
SMILESCCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc([N+]3(CC)CC3C#N)cc2)cc1
InChIInChI=1S/C49H64N8O2/c1-12-16-17-18-19-41(59-40-29-22-34(48(8,9)13-2)30-39(40)49(10,11)14-3)46(58)52-36-23-20-33(21-24-36)44-53-45-42(43(47(5,6)7)54-56(45)55-44)51-35-25-27-37(28-26-35)57(15-4)32-38(57)31-50/h20-30,38,41H,12-19,32H2,1-11H3/p+1/b51-42-
InChIKeyBKKZDSCKJAZYSM-OZCIJLEVSA-O
MW798.11 g/mol
LogP11.29
Rot. Bonds17

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide (PubChem CID 59912352) has the molecular formula C49H65N8O2+ and a molecular weight of 798.11 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
PubChem CID59912352
Molecular FormulaC49H65N8O2+
Molecular Weight798.11 g/mol
Exact Mass797.52
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
SMILESCCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc([N+]3(CC)CC3C#N)cc2)cc1
InChIInChI=1S/C49H64N8O2/c1-12-16-17-18-19-41(59-40-29-22-34(48(8,9)13-2)30-39(40)49(10,11)14-3)46(58)52-36-23-20-33(21-24-36)44-53-45-42(43(47(5,6)7)54-56(45)55-44)51-35-25-27-37(28-26-35)57(15-4)32-38(57)31-50/h20-30,38,41H,12-19,32H2,1-11H3/p+1/b51-42-
InChIKeyBKKZDSCKJAZYSM-OZCIJLEVSA-O
XLogP11.29
TPSA117.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.11
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-[butyl(2-cyanoethyl)amino]phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
CID 90738676
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-phenyl-1H-imidazol-5-yl)phenyl]hexanamide
CID 14670499
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
CID 58776973
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 3342010
6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole
CID 21351149
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide
CID 22955856
2-[2,4-bis(2-methylheptan-2-yl)phenoxy]-N-(5-ethyl-3-hydroxy-2-pyridinyl)octanamide
CID 23129318
3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
CID 58776874
N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]dodecanamide
CID 59961227
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide (CID 59912352) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide is CCCCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(-c2nc3n(n2)N=C(C(C)(C)C)/C3=N/c2ccc([N+]3(CC)CC3C#N)cc2)cc1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide?
The InChIKey is BKKZDSCKJAZYSM-OZCIJLEVSA-O. The full InChI is InChI=1S/C49H64N8O2/c1-12-16-17-18-19-41(59-40-29-22-34(48(8,9)13-2)30-39(40)49(10,11)14-3)46(58)52-36-23-20-33(21-24-36)44-53-45-42(43(47(5,6)7)54-56(45)55-44)51-35-25-27-37(28-26-35)57(15-4)32-38(57)31-50/h20-30,38,41H,12-19,32H2,1-11H3/p+1/b51-42-.
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide has a molecular weight of 798.11 g/mol, XLogP of 11.29, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide is sourced from PubChem (CID 59912352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).