methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate

C22H35NO5 — CID 133203893

IUPACmethyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate
SMILESCCCCCC(C)(OCC)C(=O)Nc1ccc(OC(C)CC)c(C(=O)OC)c1
InChIInChI=1S/C22H35NO5/c1-7-10-11-14-22(5,27-9-3)21(25)23-17-12-13-19(28-16(4)8-2)18(15-17)20(24)26-6/h12-13,15-16H,7-11,14H2,1-6H3,(H,23,25)
InChIKeyADNPFDDKZJECAN-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.96
Rot. Bonds12

About methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate

methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate (PubChem CID 133203893) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate
PubChem CID133203893
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Namemethyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate
SMILESCCCCCC(C)(OCC)C(=O)Nc1ccc(OC(C)CC)c(C(=O)OC)c1
InChIInChI=1S/C22H35NO5/c1-7-10-11-14-22(5,27-9-3)21(25)23-17-12-13-19(28-16(4)8-2)18(15-17)20(24)26-6/h12-13,15-16H,7-11,14H2,1-6H3,(H,23,25)
InChIKeyADNPFDDKZJECAN-UHFFFAOYSA-N
XLogP4.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate with MolForge

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Related Compounds

ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate
CID 100761247
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate
CID 133203899
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100760715
methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
CID 133230017
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
CID 133203902
methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
CID 100766289
N-(4-butan-2-yloxy-3-methylphenyl)-2-ethoxy-2-methylpentanamide
CID 133246636
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844
methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
CID 133205347
methyl 5-[(2-ethoxy-2-methylpentanoyl)amino]-2-propoxybenzoate
CID 133230051
methyl 2-methoxy-5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]benzoate
CID 100765762

Frequently Asked Questions

What is the IUPAC name of methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate?
The IUPAC name of methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate (CID 133203893) is methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate.
What is the SMILES notation for methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate?
The canonical SMILES for methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate is CCCCCC(C)(OCC)C(=O)Nc1ccc(OC(C)CC)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate?
The InChIKey is ADNPFDDKZJECAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-7-10-11-14-22(5,27-9-3)21(25)23-17-12-13-19(28-16(4)8-2)18(15-17)20(24)26-6/h12-13,15-16H,7-11,14H2,1-6H3,(H,23,25).
What are the key properties of methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate?
methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate has a molecular weight of 393.52 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate is sourced from PubChem (CID 133203893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).