ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate

C23H37NO5 — CID 133203902

IUPACethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
SMILESCCCCCC(C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1
InChIInChI=1S/C23H37NO5/c1-7-10-11-14-23(6,29-9-3)22(26)24-18-12-13-20(28-16-17(4)5)19(15-18)21(25)27-8-2/h12-13,15,17H,7-11,14,16H2,1-6H3,(H,24,26)
InChIKeyWKGSMVNDBATULH-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.21
Rot. Bonds13

About ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate

ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate (PubChem CID 133203902) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Nameethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
PubChem CID133203902
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Nameethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
SMILESCCCCCC(C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1
InChIInChI=1S/C23H37NO5/c1-7-10-11-14-23(6,29-9-3)22(26)24-18-12-13-20(28-16-17(4)5)19(15-18)21(25)27-8-2/h12-13,15,17H,7-11,14,16H2,1-6H3,(H,24,26)
InChIKeyWKGSMVNDBATULH-UHFFFAOYSA-N
XLogP5.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.21
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-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100760715
ethyl 5-[[(2S)-2-ethoxy-2-methylbutanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100759028
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-propan-2-yloxybenzoate
CID 133203899
ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
CID 100760105
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[(2R)-2-ethoxy-2-methylheptanoyl]amino]benzoate
CID 100761247
methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
CID 100766289
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
ethyl 5-[[(2R)-2-methoxy-2,4-dimethylpentanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100753240
ethyl 2-ethoxy-5-[[(2R)-2-ethoxy-2,4-dimethylpentanoyl]amino]benzoate
CID 100759422
2-methyl-N-[3-methyl-4-(2-methylpropoxy)phenyl]-2-propoxyheptanamide
CID 133246325
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate
CID 133203893

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate?
The IUPAC name of ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate (CID 133203902) is ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate.
What is the SMILES notation for ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate?
The canonical SMILES for ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate is CCCCCC(C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OCC)c1.
What is the InChIKey of ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate?
The InChIKey is WKGSMVNDBATULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5/c1-7-10-11-14-23(6,29-9-3)22(26)24-18-12-13-20(28-16-17(4)5)19(15-18)21(25)27-8-2/h12-13,15,17H,7-11,14,16H2,1-6H3,(H,24,26).
What are the key properties of ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate?
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate has a molecular weight of 407.55 g/mol, XLogP of 5.21, 13 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-(2-methylpropoxy)benzoate is sourced from PubChem (CID 133203902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).