2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid

C21H22N2O6 — CID 120549970

IUPAC2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid
SMILESCCOc1cc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)ccc1OCC(=O)O
InChIInChI=1S/C21H22N2O6/c1-2-28-18-11-14(6-9-17(18)29-12-20(25)26)21(27)22-15-7-8-16-13(10-15)4-3-5-19(24)23-16/h6-11H,2-5,12H2,1H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyQXNZUTNFXSKJLF-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.08
Rot. Bonds7

About 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid (PubChem CID 120549970) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid
PubChem CID120549970
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid
SMILESCCOc1cc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)ccc1OCC(=O)O
InChIInChI=1S/C21H22N2O6/c1-2-28-18-11-14(6-9-17(18)29-12-20(25)26)21(27)22-15-7-8-16-13(10-15)4-3-5-19(24)23-16/h6-11H,2-5,12H2,1H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyQXNZUTNFXSKJLF-UHFFFAOYSA-N
XLogP3.08
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-ethoxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamoyl]phenoxy]acetic acid
CID 119180338
4-ethoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 27652443
N-(2,3-dihydro-1H-indol-5-yl)-3,4-diethoxybenzamide
CID 119473764
3,4-dimethoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 18571300
2-[(6-ethoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetic acid
CID 46786283
2-oxo-N-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784440
dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate
CID 108784566
2-[4-[[4-(cyclopropylmethoxy)phenyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119185306
3,4-diethoxy-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]benzamide
CID 60516922
2-[2-ethoxy-4-(propan-2-ylcarbamoyl)phenoxy]acetic acid
CID 119179061
4-ethoxy-N-methyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfamoyl]benzamide
CID 171138862
4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid
CID 122079384

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid (CID 120549970) is 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid is CCOc1cc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid?
The InChIKey is QXNZUTNFXSKJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-2-28-18-11-14(6-9-17(18)29-12-20(25)26)21(27)22-15-7-8-16-13(10-15)4-3-5-19(24)23-16/h6-11H,2-5,12H2,1H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid has a molecular weight of 398.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 120549970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).