4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C17H30N2O4 — CID 122023823

IUPAC4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCCC1CCCCN(C(=O)NC2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C17H30N2O4/c1-23-11-9-13-4-2-3-10-19(12-13)17(22)18-15-7-5-14(6-8-15)16(20)21/h13-15H,2-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyJOKNYKPPOIHQJV-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.48
Rot. Bonds5

About 4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023823) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023823
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCCC1CCCCN(C(=O)NC2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C17H30N2O4/c1-23-11-9-13-4-2-3-10-19(12-13)17(22)18-15-7-5-14(6-8-15)16(20)21/h13-15H,2-12H2,1H3,(H,18,22)(H,20,21)
InChIKeyJOKNYKPPOIHQJV-UHFFFAOYSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 106587983
4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024551
4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024221
4-[[3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023327
4-[[3-(phenoxymethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023727
3-[1-(cyclobutylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62414233
3-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 115535206
4-[[4-(methoxymethyl)-4-methylpiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023688
4-[(4-methoxycarbonyl-3-methylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024211
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
2-[1-(cyclohexylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690079
4-[(3-benzylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023397

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122023823) is 4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid is COCCC1CCCCN(C(=O)NC2CCC(C(=O)O)CC2)C1.
What is the InChIKey of 4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JOKNYKPPOIHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-23-11-9-13-4-2-3-10-19(12-13)17(22)18-15-7-5-14(6-8-15)16(20)21/h13-15H,2-12H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 326.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).