4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C16H27N3O5 — CID 122024221

IUPAC4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCCN1CCCN(C(=O)NC2CCC(C(=O)O)CC2)CC1=O
InChIInChI=1S/C16H27N3O5/c1-24-10-9-18-7-2-8-19(11-14(18)20)16(23)17-13-5-3-12(4-6-13)15(21)22/h12-13H,2-11H2,1H3,(H,17,23)(H,21,22)
InChIKeyJNYJMJMTHHLKIC-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.52
Rot. Bonds5

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

4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024221) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024221
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCCN1CCCN(C(=O)NC2CCC(C(=O)O)CC2)CC1=O
InChIInChI=1S/C16H27N3O5/c1-24-10-9-18-7-2-8-19(11-14(18)20)16(23)17-13-5-3-12(4-6-13)15(21)22/h12-13H,2-11H2,1H3,(H,17,23)(H,21,22)
InChIKeyJNYJMJMTHHLKIC-UHFFFAOYSA-N
XLogP0.52
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023823
4-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 125149285
4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide
CID 124889170
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-[(3,4-dimethyl-5-oxopiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024037
4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023384
4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024355
4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028017
4-[[4-(methoxymethyl)-4-methylpiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023688
N-(2,2-dimethyloxan-4-yl)-3-(2-methoxyethyl)-4-oxoimidazolidine-1-carboxamide
CID 154789786
N-cyclohexyl-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 45221572

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024221) is 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid is COCCN1CCCN(C(=O)NC2CCC(C(=O)O)CC2)CC1=O.
What is the InChIKey of 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JNYJMJMTHHLKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5/c1-24-10-9-18-7-2-8-19(11-14(18)20)16(23)17-13-5-3-12(4-6-13)15(21)22/h12-13H,2-11H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).