2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid

C15H20N2O4 — CID 79463216

IUPAC2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C15H20N2O4/c18-14(19)11-21-9-7-16-15(20)17-8-3-6-12-4-1-2-5-13(12)10-17/h1-2,4-5H,3,6-11H2,(H,16,20)(H,18,19)
InChIKeyTUXRYBKJCKXGTP-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.25
Rot. Bonds5

About 2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid

2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid (PubChem CID 79463216) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid
PubChem CID79463216
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C15H20N2O4/c18-14(19)11-21-9-7-16-15(20)17-8-3-6-12-4-1-2-5-13(12)10-17/h1-2,4-5H,3,6-11H2,(H,16,20)(H,18,19)
InChIKeyTUXRYBKJCKXGTP-UHFFFAOYSA-N
XLogP1.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 115616978
2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethoxy]acetic acid
CID 106315939
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
2-[2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]ethoxy]acetic acid
CID 79464404
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580
2-[2-[(4-acetylpiperazine-1-carbonyl)amino]ethoxy]acetic acid
CID 79464466
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 112974432
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N-[2-(3-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41253166

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid?
The IUPAC name of 2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid (CID 79463216) is 2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid is O=C(O)COCCNC(=O)N1CCCc2ccccc2C1.
What is the InChIKey of 2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid?
The InChIKey is TUXRYBKJCKXGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-14(19)11-21-9-7-16-15(20)17-8-3-6-12-4-1-2-5-13(12)10-17/h1-2,4-5H,3,6-11H2,(H,16,20)(H,18,19).
What are the key properties of 2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid?
2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid has a molecular weight of 292.34 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid is sourced from PubChem (CID 79463216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).