ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate

C22H35NO5 — CID 133203899

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

About ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate

ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate (PubChem CID 133203899) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Nameethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate
PubChem CID133203899
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Nameethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate
SMILESCCCCCC(C)(OCC)C(=O)Nc1ccc(OC(C)C)c(C(=O)OCC)c1
InChIInChI=1S/C22H35NO5/c1-7-10-11-14-22(6,27-9-3)21(25)23-17-12-13-19(28-16(4)5)18(15-17)20(24)26-8-2/h12-13,15-16H,7-11,14H2,1-6H3,(H,23,25)
InChIKeyKFRHSLBXIMURJR-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'}

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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-(2-methylpropoxy)benzoate
CID 133203902
methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate
CID 133203893
ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
CID 100760105
(2S)-2-ethoxy-2-methyl-N-(3-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 100727452
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
ethyl 2-methoxy-5-[[(2S)-2-methoxy-2-methylhexanoyl]amino]benzoate
CID 100754818
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
ethyl 2-ethoxy-5-[[(2R)-2-ethoxy-2,4-dimethylpentanoyl]amino]benzoate
CID 100759422
ethyl 5-[[(2S)-2-ethoxy-2-methylbutanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100759028
methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
CID 133230017

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate?
The IUPAC name of ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate (CID 133203899) is ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate.
What is the SMILES notation for ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate?
The canonical SMILES for ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate is CCCCCC(C)(OCC)C(=O)Nc1ccc(OC(C)C)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate?
The InChIKey is KFRHSLBXIMURJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-7-10-11-14-22(6,27-9-3)21(25)23-17-12-13-19(28-16(4)5)18(15-17)20(24)26-8-2/h12-13,15-16H,7-11,14H2,1-6H3,(H,23,25).
What are the key properties of ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate?
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate 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 ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate is sourced from PubChem (CID 133203899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).