methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate

C21H33NO5 — CID 133230017

IUPACmethyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C(C)(CC(C)C)OCC)cc1C(=O)OC
InChIInChI=1S/C21H33NO5/c1-7-9-12-26-18-11-10-16(13-17(18)19(23)25-6)22-20(24)21(5,27-8-2)14-15(3)4/h10-11,13,15H,7-9,12,14H2,1-6H3,(H,22,24)
InChIKeyXYOILXBYBZKDJB-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.43
Rot. Bonds11

About methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate

methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate (PubChem CID 133230017) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
PubChem CID133230017
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Namemethyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C(C)(CC(C)C)OCC)cc1C(=O)OC
InChIInChI=1S/C21H33NO5/c1-7-9-12-26-18-11-10-16(13-17(18)19(23)25-6)22-20(24)21(5,27-8-2)14-15(3)4/h10-11,13,15H,7-9,12,14H2,1-6H3,(H,22,24)
InChIKeyXYOILXBYBZKDJB-UHFFFAOYSA-N
XLogP4.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[(2R)-2-ethoxy-2,4-dimethylpentanoyl]amino]-2-methoxybenzoate
CID 100759329
methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100760715
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
ethyl 2-ethoxy-5-[[(2R)-2-ethoxy-2,4-dimethylpentanoyl]amino]benzoate
CID 100759422
methyl 5-[(2-ethoxy-2-methylpentanoyl)amino]-2-propoxybenzoate
CID 133230051
methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
CID 133205347
(2R)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759539
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759542
methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
CID 133204105
methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
CID 100765782
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844
ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
CID 100760105

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate?
The IUPAC name of methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate (CID 133230017) is methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate.
What is the SMILES notation for methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate?
The canonical SMILES for methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate is CCCCOc1ccc(NC(=O)C(C)(CC(C)C)OCC)cc1C(=O)OC.
What is the InChIKey of methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate?
The InChIKey is XYOILXBYBZKDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-7-9-12-26-18-11-10-16(13-17(18)19(23)25-6)22-20(24)21(5,27-8-2)14-15(3)4/h10-11,13,15H,7-9,12,14H2,1-6H3,(H,22,24).
What are the key properties of methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate?
methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate has a molecular weight of 379.50 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate is sourced from PubChem (CID 133230017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).