2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide

C37H48ClN5O3 — CID 59124373

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide
SMILESCCN(CCNC(=O)C(C)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)c1ccc(/N=N/c2nc3ccc(Cl)cc3o2)cc1C
InChIInChI=1S/C37H48ClN5O3/c1-10-36(6,7)26-13-18-32(29(22-26)37(8,9)11-2)45-25(5)34(44)39-19-20-43(12-3)31-17-15-28(21-24(31)4)41-42-35-40-30-16-14-27(38)23-33(30)46-35/h13-18,21-23,25H,10-12,19-20H2,1-9H3,(H,39,44)/b42-41+
InChIKeyJWUMNUPVSVWRDI-WQVHNPAPSA-N
MW646.28 g/mol
LogP9.99
Rot. Bonds14

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide (PubChem CID 59124373) has the molecular formula C37H48ClN5O3 and a molecular weight of 646.28 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide
PubChem CID59124373
Molecular FormulaC37H48ClN5O3
Molecular Weight646.28 g/mol
Exact Mass645.34
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide
SMILESCCN(CCNC(=O)C(C)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)c1ccc(/N=N/c2nc3ccc(Cl)cc3o2)cc1C
InChIInChI=1S/C37H48ClN5O3/c1-10-36(6,7)26-13-18-32(29(22-26)37(8,9)11-2)45-25(5)34(44)39-19-20-43(12-3)31-17-15-28(21-24(31)4)41-42-35-40-30-16-14-27(38)23-33(30)46-35/h13-18,21-23,25H,10-12,19-20H2,1-9H3,(H,39,44)/b42-41+
InChIKeyJWUMNUPVSVWRDI-WQVHNPAPSA-N
XLogP9.99
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.28
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide
CID 22944855
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide
CID 57239890
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 71089254
(2R)-2-(4-chloro-2-methylphenoxy)-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide
CID 51725187
2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide
CID 55617715
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide
CID 136900267
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
CID 21426824
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methylbutan-2-yl)phenoxy]propanamide
CID 20576468

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide (CID 59124373) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide is CCN(CCNC(=O)C(C)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)c1ccc(/N=N/c2nc3ccc(Cl)cc3o2)cc1C.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide?
The InChIKey is JWUMNUPVSVWRDI-WQVHNPAPSA-N. The full InChI is InChI=1S/C37H48ClN5O3/c1-10-36(6,7)26-13-18-32(29(22-26)37(8,9)11-2)45-25(5)34(44)39-19-20-43(12-3)31-17-15-28(21-24(31)4)41-42-35-40-30-16-14-27(38)23-33(30)46-35/h13-18,21-23,25H,10-12,19-20H2,1-9H3,(H,39,44)/b42-41+.
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide has a molecular weight of 646.28 g/mol, XLogP of 9.99, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[4-[(6-chloro-1,3-benzoxazol-2-yl)diazenyl]-N-ethyl-2-methylanilino]ethyl]propanamide is sourced from PubChem (CID 59124373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).