1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid

C13H25N3O2 — CID 65420767

IUPAC1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid
SMILESCN1CCN(C2(C(=O)O)CCCN(C)CC2)CC1
InChIInChI=1S/C13H25N3O2/c1-14-6-3-4-13(5-7-14,12(17)18)16-10-8-15(2)9-11-16/h3-11H2,1-2H3,(H,17,18)
InChIKeyDRPRCCIIZODSAE-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.17
Rot. Bonds2

About 1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid

1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid (PubChem CID 65420767) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid
PubChem CID65420767
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid
SMILESCN1CCN(C2(C(=O)O)CCCN(C)CC2)CC1
InChIInChI=1S/C13H25N3O2/c1-14-6-3-4-13(5-7-14,12(17)18)16-10-8-15(2)9-11-16/h3-11H2,1-2H3,(H,17,18)
InChIKeyDRPRCCIIZODSAE-UHFFFAOYSA-N
XLogP0.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid?
The IUPAC name of 1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid (CID 65420767) is 1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid?
The canonical SMILES for 1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid is CN1CCN(C2(C(=O)O)CCCN(C)CC2)CC1.
What is the InChIKey of 1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid?
The InChIKey is DRPRCCIIZODSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-14-6-3-4-13(5-7-14,12(17)18)16-10-8-15(2)9-11-16/h3-11H2,1-2H3,(H,17,18).
What are the key properties of 1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid?
1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid is sourced from PubChem (CID 65420767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).