methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate

C22H35NO5 — CID 133205347

IUPACmethyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C(C)(CCCC)OCCC)cc1C(=O)OC
InChIInChI=1S/C22H35NO5/c1-6-9-13-22(4,28-14-8-3)21(25)23-17-11-12-19(27-15-10-7-2)18(16-17)20(24)26-5/h11-12,16H,6-10,13-15H2,1-5H3,(H,23,25)
InChIKeyYZHSKNVAOLVNDY-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.97
Rot. Bonds13

About methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate

methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate (PubChem CID 133205347) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
PubChem CID133205347
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Namemethyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C(C)(CCCC)OCCC)cc1C(=O)OC
InChIInChI=1S/C22H35NO5/c1-6-9-13-22(4,28-14-8-3)21(25)23-17-11-12-19(27-15-10-7-2)18(16-17)20(24)26-5/h11-12,16H,6-10,13-15H2,1-5H3,(H,23,25)
InChIKeyYZHSKNVAOLVNDY-UHFFFAOYSA-N
XLogP4.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.97
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-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
CID 100765782
methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
CID 133204105
methyl 2-methoxy-5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]benzoate
CID 100765762
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
CID 100766289
methyl 5-[(2-methyl-2-propoxybutanoyl)amino]-2-propoxybenzoate
CID 133204025
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
methyl 5-[(2-ethoxy-2-methylpentanoyl)amino]-2-propoxybenzoate
CID 133230051
methyl 2-(2-methylpropoxy)-5-[[(2R)-2-methyl-2-propoxypentanoyl]amino]benzoate
CID 100764936
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate?
The IUPAC name of methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate (CID 133205347) is methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate.
What is the SMILES notation for methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate?
The canonical SMILES for methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate is CCCCOc1ccc(NC(=O)C(C)(CCCC)OCCC)cc1C(=O)OC.
What is the InChIKey of methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate?
The InChIKey is YZHSKNVAOLVNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-6-9-13-22(4,28-14-8-3)21(25)23-17-11-12-19(27-15-10-7-2)18(16-17)20(24)26-5/h11-12,16H,6-10,13-15H2,1-5H3,(H,23,25).
What are the key properties of methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate?
methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate has a molecular weight of 393.52 g/mol, XLogP of 4.97, 13 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-methyl-2-propoxyhexanoyl)amino]benzoate is sourced from PubChem (CID 133205347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).