2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid

C12H24N2O3 — CID 63055582

IUPAC2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid
SMILESCCNC(CCN1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-3-13-11(12(15)16)5-7-14-6-4-8-17-10(2)9-14/h10-11,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyLPCHGIBJLCTMRY-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.55
Rot. Bonds6

About 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid

2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid (PubChem CID 63055582) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid
PubChem CID63055582
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid
SMILESCCNC(CCN1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-3-13-11(12(15)16)5-7-14-6-4-8-17-10(2)9-14/h10-11,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyLPCHGIBJLCTMRY-UHFFFAOYSA-N
XLogP0.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid?
The IUPAC name of 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid (CID 63055582) is 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid.
What is the SMILES notation for 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid?
The canonical SMILES for 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid is CCNC(CCN1CCCOC(C)C1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid?
The InChIKey is LPCHGIBJLCTMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-3-13-11(12(15)16)5-7-14-6-4-8-17-10(2)9-14/h10-11,13H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid?
2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid is sourced from PubChem (CID 63055582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).