methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate

C21H27N3O3 — CID 163601450

IUPACmethyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate
SMILES[H]/N=C1\C=CC=CC1=NCNc1cc(CCC(=O)OC)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27N3O3/c1-21(2,3)15-11-14(9-10-19(25)27-4)12-18(20(15)26)24-13-23-17-8-6-5-7-16(17)22/h5-8,11-12,22,24,26H,9-10,13H2,1-4H3/b22-16+,23-17?
InChIKeyGXZZNYUILZLOAY-LKRQWNMRSA-N
MW369.47 g/mol
LogP3.75
Rot. Bonds6

About methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate

methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate (PubChem CID 163601450) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate
PubChem CID163601450
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate
SMILES[H]/N=C1\C=CC=CC1=NCNc1cc(CCC(=O)OC)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27N3O3/c1-21(2,3)15-11-14(9-10-19(25)27-4)12-18(20(15)26)24-13-23-17-8-6-5-7-16(17)22/h5-8,11-12,22,24,26H,9-10,13H2,1-4H3/b22-16+,23-17?
InChIKeyGXZZNYUILZLOAY-LKRQWNMRSA-N
XLogP3.75
TPSA94.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate
CID 176898072
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 161460542
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate
CID 88815788

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate (CID 163601450) is methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate is [H]/N=C1\C=CC=CC1=NCNc1cc(CCC(=O)OC)cc(C(C)(C)C)c1O.
What is the InChIKey of methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate?
The InChIKey is GXZZNYUILZLOAY-LKRQWNMRSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)15-11-14(9-10-19(25)27-4)12-18(20(15)26)24-13-23-17-8-6-5-7-16(17)22/h5-8,11-12,22,24,26H,9-10,13H2,1-4H3/b22-16+,23-17?.
What are the key properties of methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate?
methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate has a molecular weight of 369.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate is sourced from PubChem (CID 163601450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).