6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid

C18H27NO5 — CID 57034578

IUPAC6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid
SMILESCCC(CCCCC(=O)O)NC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H27NO5/c1-4-14(7-5-6-8-18(21)22)19-17(20)12-13-9-10-15(23-2)16(11-13)24-3/h9-11,14H,4-8,12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFPHJORHYMSJBGX-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.79
Rot. Bonds11

About 6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid

6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid (PubChem CID 57034578) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid.

Molecular Properties

Compound Name6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid
PubChem CID57034578
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid
SMILESCCC(CCCCC(=O)O)NC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H27NO5/c1-4-14(7-5-6-8-18(21)22)19-17(20)12-13-9-10-15(23-2)16(11-13)24-3/h9-11,14H,4-8,12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFPHJORHYMSJBGX-UHFFFAOYSA-N
XLogP2.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminopentan-3-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 62651972
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61121082
N-(1-bromo-3-methoxypropan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 106184806
methyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]pentanoate
CID 110476823
2-(4-methoxy-3-sulfamoylphenyl)-N-pentan-3-ylacetamide
CID 65374268
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 93236029
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
N-(1-aminohexan-2-yl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 119664954
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-2-ethylbutanamide
CID 108542599
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
2-(3,4-dimethoxyphenyl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 46431995

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid?
The IUPAC name of 6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid (CID 57034578) is 6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid.
What is the SMILES notation for 6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid?
The canonical SMILES for 6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid is CCC(CCCCC(=O)O)NC(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid?
The InChIKey is FPHJORHYMSJBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-4-14(7-5-6-8-18(21)22)19-17(20)12-13-9-10-15(23-2)16(11-13)24-3/h9-11,14H,4-8,12H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid?
6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid has a molecular weight of 337.42 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid is sourced from PubChem (CID 57034578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).