4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate

C18H26NO5- — CID 9152045

IUPAC4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate
SMILESCCCCCOc1ccc(CCNC(=O)CCC(=O)[O-])cc1OC
InChIInChI=1S/C18H27NO5/c1-3-4-5-12-24-15-7-6-14(13-16(15)23-2)10-11-19-17(20)8-9-18(21)22/h6-7,13H,3-5,8-12H2,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyJAPIWQAJEBIQSG-UHFFFAOYSA-M
MW336.41 g/mol
LogP1.45
Rot. Bonds12

About 4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate

4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate (PubChem CID 9152045) has the molecular formula C18H26NO5- and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate
PubChem CID9152045
Molecular FormulaC18H26NO5-
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate
SMILESCCCCCOc1ccc(CCNC(=O)CCC(=O)[O-])cc1OC
InChIInChI=1S/C18H27NO5/c1-3-4-5-12-24-15-7-6-14(13-16(15)23-2)10-11-19-17(20)8-9-18(21)22/h6-7,13H,3-5,8-12H2,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyJAPIWQAJEBIQSG-UHFFFAOYSA-M
XLogP1.45
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.45
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

N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151980
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663
4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate
CID 42308252
4-(2-bromo-4-ethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 19201982
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenoxy)butanamide
CID 19175359
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)propanamide
CID 9245794
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate?
The IUPAC name of 4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate (CID 9152045) is 4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate?
The canonical SMILES for 4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate is CCCCCOc1ccc(CCNC(=O)CCC(=O)[O-])cc1OC.
What is the InChIKey of 4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate?
The InChIKey is JAPIWQAJEBIQSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27NO5/c1-3-4-5-12-24-15-7-6-14(13-16(15)23-2)10-11-19-17(20)8-9-18(21)22/h6-7,13H,3-5,8-12H2,1-2H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate?
4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate has a molecular weight of 336.41 g/mol, XLogP of 1.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 9152045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).