6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid

C15H26N2O4 — CID 104690464

IUPAC6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid
SMILESCCC1CCCCCN1C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C15H26N2O4/c1-2-12-8-4-3-7-11-17(12)15(21)16-13(18)9-5-6-10-14(19)20/h12H,2-11H2,1H3,(H,19,20)(H,16,18,21)
InChIKeyZBASTVWREBIHQV-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.52
Rot. Bonds6

About 6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid

6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid (PubChem CID 104690464) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid
PubChem CID104690464
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid
SMILESCCC1CCCCCN1C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C15H26N2O4/c1-2-12-8-4-3-7-11-17(12)15(21)16-13(18)9-5-6-10-14(19)20/h12H,2-11H2,1H3,(H,19,20)(H,16,18,21)
InChIKeyZBASTVWREBIHQV-UHFFFAOYSA-N
XLogP2.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.52
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

4-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 54885988
4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
CID 104690969
6-[(2-methylpiperidine-1-carbonyl)amino]-6-oxohexanoic acid
CID 43447279
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
5-[(2-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 43117881
3-[(2-ethylpiperidine-1-carbonyl)amino]propanoic acid
CID 61194702
7-[(2-ethylpyrrolidine-1-carbonyl)amino]heptanoic acid
CID 61207841
4-[(2-ethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61208817
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid
CID 60973387
2-ethylazepane-1-carbohydrazide
CID 104691127
6-oxo-6-(piperidine-1-carbonylamino)hexanoic acid
CID 43447360

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid (CID 104690464) is 6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid is CCC1CCCCCN1C(=O)NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid?
The InChIKey is ZBASTVWREBIHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-2-12-8-4-3-7-11-17(12)15(21)16-13(18)9-5-6-10-14(19)20/h12H,2-11H2,1H3,(H,19,20)(H,16,18,21).
What are the key properties of 6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid?
6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid has a molecular weight of 298.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 104690464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).