methyl 2-(2-ethylhexanoylamino)benzoate

C16H23NO3 — CID 4589929

IUPACmethyl 2-(2-ethylhexanoylamino)benzoate
SMILESCCCCC(CC)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C16H23NO3/c1-4-6-9-12(5-2)15(18)17-14-11-8-7-10-13(14)16(19)20-3/h7-8,10-12H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyXATGWJPPEPEQCX-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.63
Rot. Bonds7

About methyl 2-(2-ethylhexanoylamino)benzoate

methyl 2-(2-ethylhexanoylamino)benzoate (PubChem CID 4589929) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-(2-ethylhexanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-ethylhexanoylamino)benzoate
PubChem CID4589929
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 2-(2-ethylhexanoylamino)benzoate
SMILESCCCCC(CC)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C16H23NO3/c1-4-6-9-12(5-2)15(18)17-14-11-8-7-10-13(14)16(19)20-3/h7-8,10-12H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyXATGWJPPEPEQCX-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
2-ethyl-N-naphthalen-1-ylhexanamide
CID 3580350
ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate
CID 17311766
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
2-(2-hexadecylicosanoylamino)benzoic acid
CID 70149182
2-(2-ethylbutanoylamino)benzamide
CID 1214109
methyl 2-(2-methyldecylamino)benzoate
CID 3023984
2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate
CID 3580526
methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
CID 76893535
methyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 3539117
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethylhexanoylamino)benzoate?
The IUPAC name of methyl 2-(2-ethylhexanoylamino)benzoate (CID 4589929) is methyl 2-(2-ethylhexanoylamino)benzoate.
What is the SMILES notation for methyl 2-(2-ethylhexanoylamino)benzoate?
The canonical SMILES for methyl 2-(2-ethylhexanoylamino)benzoate is CCCCC(CC)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethylhexanoylamino)benzoate?
The InChIKey is XATGWJPPEPEQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-6-9-12(5-2)15(18)17-14-11-8-7-10-13(14)16(19)20-3/h7-8,10-12H,4-6,9H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-(2-ethylhexanoylamino)benzoate?
methyl 2-(2-ethylhexanoylamino)benzoate has a molecular weight of 277.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethylhexanoylamino)benzoate is sourced from PubChem (CID 4589929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).