2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid

C12H22N2O4 — CID 53211349

IUPAC2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NCCN1CCCCCC1
InChIInChI=1S/C12H22N2O4/c15-11(9-18-10-12(16)17)13-5-8-14-6-3-1-2-4-7-14/h1-10H2,(H,13,15)(H,16,17)
InChIKeyWBAZWCOLGFTYER-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.08
Rot. Bonds7

About 2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid

2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid (PubChem CID 53211349) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid
PubChem CID53211349
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NCCN1CCCCCC1
InChIInChI=1S/C12H22N2O4/c15-11(9-18-10-12(16)17)13-5-8-14-6-3-1-2-4-7-14/h1-10H2,(H,13,15)(H,16,17)
InChIKeyWBAZWCOLGFTYER-UHFFFAOYSA-N
XLogP0.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyethoxy)-N-(2-piperidin-1-ylethyl)acetamide
CID 113223173
N-[2-(azepan-1-yl)ethyl]-2-propan-2-yloxyacetamide
CID 112686819
5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid
CID 53211701
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457689
3-oxo-N,N'-bis(2-pyrrolidin-1-ylethyl)pentanediamide
CID 20664926
2-(2-aminoethoxy)-N-(3-piperidin-1-ylpropyl)acetamide
CID 79464083
2-(2-methoxyethoxy)-N-(3-piperidin-1-ylpropyl)acetamide
CID 113220096
ethane;N-(2-piperidin-1-ylethyl)propanamide
CID 143432690
2-[2-[2-(4-benzhydrylpiperidin-1-yl)ethylamino]-2-oxoethoxy]acetic acid;hydrobromide
CID 20558882
(3S)-3-methyl-5-oxo-5-(2-piperidin-1-ylethylamino)pentanoic acid
CID 2225388
2-methoxy-N-(4-piperidin-1-ylbutyl)acetamide
CID 110443559
N-[2-(azepan-1-yl)ethyl]-2-(propan-2-ylamino)acetamide
CID 61240012

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid (CID 53211349) is 2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)NCCN1CCCCCC1.
What is the InChIKey of 2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid?
The InChIKey is WBAZWCOLGFTYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c15-11(9-18-10-12(16)17)13-5-8-14-6-3-1-2-4-7-14/h1-10H2,(H,13,15)(H,16,17).
What are the key properties of 2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid?
2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 53211349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).