4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid

C12H22N2O3 — CID 65074755

IUPAC4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid
SMILESCCN(C(C)=O)C1(C(=O)O)CCCN(C)CC1
InChIInChI=1S/C12H22N2O3/c1-4-14(10(2)15)12(11(16)17)6-5-8-13(3)9-7-12/h4-9H2,1-3H3,(H,16,17)
InChIKeyDYPZDHISUVOZKT-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.79
Rot. Bonds3

About 4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid

4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid (PubChem CID 65074755) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid
PubChem CID65074755
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid
SMILESCCN(C(C)=O)C1(C(=O)O)CCCN(C)CC1
InChIInChI=1S/C12H22N2O3/c1-4-14(10(2)15)12(11(16)17)6-5-8-13(3)9-7-12/h4-9H2,1-3H3,(H,16,17)
InChIKeyDYPZDHISUVOZKT-UHFFFAOYSA-N
XLogP0.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid?
The IUPAC name of 4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid (CID 65074755) is 4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid.
What is the SMILES notation for 4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid?
The canonical SMILES for 4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid is CCN(C(C)=O)C1(C(=O)O)CCCN(C)CC1.
What is the InChIKey of 4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid?
The InChIKey is DYPZDHISUVOZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-14(10(2)15)12(11(16)17)6-5-8-13(3)9-7-12/h4-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid?
4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(ethyl)amino]-1-methylazepane-4-carboxylic acid is sourced from PubChem (CID 65074755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).