6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid

C12H22N2O3 — CID 43447207

IUPAC6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
SMILESCN1CCCN(C(=O)CCCCC(=O)O)CC1
InChIInChI=1S/C12H22N2O3/c1-13-7-4-8-14(10-9-13)11(15)5-2-3-6-12(16)17/h2-10H2,1H3,(H,16,17)
InChIKeyFKJITNUWCFWDIV-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.80
Rot. Bonds5

About 6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid

6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid (PubChem CID 43447207) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
PubChem CID43447207
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
SMILESCN1CCCN(C(=O)CCCCC(=O)O)CC1
InChIInChI=1S/C12H22N2O3/c1-13-7-4-8-14(10-9-13)11(15)5-2-3-6-12(16)17/h2-10H2,1H3,(H,16,17)
InChIKeyFKJITNUWCFWDIV-UHFFFAOYSA-N
XLogP0.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(4-methylpiperazin-1-yl)hexan-1-one
CID 3470875
1-(4-methylpiperazin-1-yl)heptadecan-1-one
CID 10043612
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one
CID 138647099
3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 60851640
4-(methylamino)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 60840946
2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 65297555
6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid
CID 145408296
1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60850574
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid (CID 43447207) is 6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid is CN1CCCN(C(=O)CCCCC(=O)O)CC1.
What is the InChIKey of 6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid?
The InChIKey is FKJITNUWCFWDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-13-7-4-8-14(10-9-13)11(15)5-2-3-6-12(16)17/h2-10H2,1H3,(H,16,17).
What are the key properties of 6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid?
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid is sourced from PubChem (CID 43447207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).