2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate

C18H24NO5- — CID 3580526

IUPAC2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate
SMILESCCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)[O-]
InChIInChI=1S/C18H25NO5/c1-3-5-8-13(17(21)22)11-12-16(20)19-15-10-7-6-9-14(15)18(23)24-4-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyMRDFRSHWRXDJCG-UHFFFAOYSA-M
MW334.39 g/mol
LogP2.14
Rot. Bonds10

About 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate

2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate (PubChem CID 3580526) has the molecular formula C18H24NO5- and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate.

Molecular Properties

Compound Name2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate
PubChem CID3580526
Molecular FormulaC18H24NO5-
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate
SMILESCCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)[O-]
InChIInChI=1S/C18H25NO5/c1-3-5-8-13(17(21)22)11-12-16(20)19-15-10-7-6-9-14(15)18(23)24-4-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyMRDFRSHWRXDJCG-UHFFFAOYSA-M
XLogP2.14
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
ethyl 2-(hexan-2-ylamino)benzoate
CID 43774647
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-(5-bromopentanoylamino)benzoate
CID 103601672
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[[2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 42069343
methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929
ethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110428348
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate
CID 109035585
ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147638
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
CID 18929196

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate?
The IUPAC name of 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate (CID 3580526) is 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate.
What is the SMILES notation for 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate?
The canonical SMILES for 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate is CCCCC(CCC(=O)Nc1ccccc1C(=O)OCC)C(=O)[O-].
What is the InChIKey of 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate?
The InChIKey is MRDFRSHWRXDJCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25NO5/c1-3-5-8-13(17(21)22)11-12-16(20)19-15-10-7-6-9-14(15)18(23)24-4-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate?
2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate has a molecular weight of 334.39 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxycarbonylanilino)-3-oxopropyl]hexanoate is sourced from PubChem (CID 3580526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).