ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate

C18H27NO4 — CID 102182276

IUPACethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
SMILESCCOC(=O)CCN(CCC(=O)OCC)c1ccc(CC)cc1
InChIInChI=1S/C18H27NO4/c1-4-15-7-9-16(10-8-15)19(13-11-17(20)22-5-2)14-12-18(21)23-6-3/h7-10H,4-6,11-14H2,1-3H3
InChIKeyOUIXHAYCYQKMGZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.96
Rot. Bonds10

About ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate

ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate (PubChem CID 102182276) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
PubChem CID102182276
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nameethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
SMILESCCOC(=O)CCN(CCC(=O)OCC)c1ccc(CC)cc1
InChIInChI=1S/C18H27NO4/c1-4-15-7-9-16(10-8-15)19(13-11-17(20)22-5-2)14-12-18(21)23-6-3/h7-10H,4-6,11-14H2,1-3H3
InChIKeyOUIXHAYCYQKMGZ-UHFFFAOYSA-N
XLogP2.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
ethyl 2-[4-ethyl-N-[4-(propylamino)butyl]anilino]acetate
CID 143415658
ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492
2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
CID 23053111
3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
CID 82319981
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate
CID 177399914
ethyl 3-[cyclohexyl-[(4-ethylphenyl)carbamoyl]amino]propanoate
CID 42698446
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
2-(3,4-dibromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053150
ethyl 3-(4-acetyl-N-methylanilino)propanoate
CID 62004461

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate?
The IUPAC name of ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate (CID 102182276) is ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate.
What is the SMILES notation for ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate?
The canonical SMILES for ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate is CCOC(=O)CCN(CCC(=O)OCC)c1ccc(CC)cc1.
What is the InChIKey of ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate?
The InChIKey is OUIXHAYCYQKMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-15-7-9-16(10-8-15)19(13-11-17(20)22-5-2)14-12-18(21)23-6-3/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate?
ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate has a molecular weight of 321.42 g/mol, XLogP of 2.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate is sourced from PubChem (CID 102182276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).