ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate

C16H23NO3 — CID 60700311

IUPACethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCc1cccc(C)c1
InChIInChI=1S/C16H23NO3/c1-3-20-16(19)8-5-11-17-15(18)10-9-14-7-4-6-13(2)12-14/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,17,18)
InChIKeySMZZXWPVQIZLJO-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.39
Rot. Bonds8

About ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate

ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate (PubChem CID 60700311) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
PubChem CID60700311
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCc1cccc(C)c1
InChIInChI=1S/C16H23NO3/c1-3-20-16(19)8-5-11-17-15(18)10-9-14-7-4-6-13(2)12-14/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,17,18)
InChIKeySMZZXWPVQIZLJO-UHFFFAOYSA-N
XLogP2.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
N-(3-aminopropyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119404890
N-(6-bromohexyl)-3-(3-methylphenyl)propanamide
CID 114008578
N-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
N-(6-iodohexyl)-3-(3-methylphenyl)propanamide
CID 107848481
N-(3-aminobutyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119494888
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide
CID 60566428
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
3-(3-methylphenyl)-N-(2-methylsulfonylethyl)propanamide
CID 47327011
4-(methylamino)-N-[2-(3-methylphenyl)ethyl]butanamide;hydrochloride
CID 119745493
ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111901233

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate?
The IUPAC name of ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate (CID 60700311) is ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate.
What is the SMILES notation for ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate?
The canonical SMILES for ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate is CCOC(=O)CCCNC(=O)CCc1cccc(C)c1.
What is the InChIKey of ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate?
The InChIKey is SMZZXWPVQIZLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-20-16(19)8-5-11-17-15(18)10-9-14-7-4-6-13(2)12-14/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,17,18).
What are the key properties of ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate?
ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate has a molecular weight of 277.36 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate is sourced from PubChem (CID 60700311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).