2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid

C20H28N2O6 — CID 119179623

IUPAC2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid
SMILESCCOc1cc(C(=O)NCCCN2CCCCCC2=O)ccc1OCC(=O)O
InChIInChI=1S/C20H28N2O6/c1-2-27-17-13-15(8-9-16(17)28-14-19(24)25)20(26)21-10-6-12-22-11-5-3-4-7-18(22)23/h8-9,13H,2-7,10-12,14H2,1H3,(H,21,26)(H,24,25)
InChIKeyLQJOCPBTCLDSCE-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.07
Rot. Bonds10

About 2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid

2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid (PubChem CID 119179623) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid
PubChem CID119179623
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid
SMILESCCOc1cc(C(=O)NCCCN2CCCCCC2=O)ccc1OCC(=O)O
InChIInChI=1S/C20H28N2O6/c1-2-27-17-13-15(8-9-16(17)28-14-19(24)25)20(26)21-10-6-12-22-11-5-3-4-7-18(22)23/h8-9,13H,2-7,10-12,14H2,1H3,(H,21,26)(H,24,25)
InChIKeyLQJOCPBTCLDSCE-UHFFFAOYSA-N
XLogP2.07
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-2-ethoxyphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46522155
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119181430
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
2-[4-(cyclohexylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid
CID 119179211
2-ethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-1-carboxamide
CID 17173082
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545
2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid
CID 122055052
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902
N-[3-(2-oxoazepan-1-yl)propyl]-2-(4-propanoylphenoxy)acetamide
CID 8916560

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid (CID 119179623) is 2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid is CCOc1cc(C(=O)NCCCN2CCCCCC2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid?
The InChIKey is LQJOCPBTCLDSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-2-27-17-13-15(8-9-16(17)28-14-19(24)25)20(26)21-10-6-12-22-11-5-3-4-7-18(22)23/h8-9,13H,2-7,10-12,14H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid has a molecular weight of 392.45 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 119179623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).