4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid

C13H24N2O3 — CID 55066765

IUPAC4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid
SMILESCN1CCCN(CC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C13H24N2O3/c1-14-5-2-6-15(8-7-14)11-13(12(16)17)3-9-18-10-4-13/h2-11H2,1H3,(H,16,17)
InChIKeyLPSIDQLQRVWIFK-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.51
Rot. Bonds3

About 4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid

4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid (PubChem CID 55066765) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid
PubChem CID55066765
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid
SMILESCN1CCCN(CC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C13H24N2O3/c1-14-5-2-6-15(8-7-14)11-13(12(16)17)3-9-18-10-4-13/h2-11H2,1H3,(H,16,17)
InChIKeyLPSIDQLQRVWIFK-UHFFFAOYSA-N
XLogP0.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid (CID 55066765) is 4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid is CN1CCCN(CC2(C(=O)O)CCOCC2)CC1.
What is the InChIKey of 4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is LPSIDQLQRVWIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-14-5-2-6-15(8-7-14)11-13(12(16)17)3-9-18-10-4-13/h2-11H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid?
4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,4-diazepan-1-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55066765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).