2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid

C13H23N3O5 — CID 61327118

IUPAC2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
SMILESCN(C)C(=O)CN1CCCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C13H23N3O5/c1-14(2)11(17)8-15-4-3-5-16(7-6-15)12(18)9-21-10-13(19)20/h3-10H2,1-2H3,(H,19,20)
InChIKeyZFHGBYBHLSHTDR-UHFFFAOYSA-N
MW301.34 g/mol
LogP-1.29
Rot. Bonds6

About 2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid

2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid (PubChem CID 61327118) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
PubChem CID61327118
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
SMILESCN(C)C(=O)CN1CCCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C13H23N3O5/c1-14(2)11(17)8-15-4-3-5-16(7-6-15)12(18)9-21-10-13(19)20/h3-10H2,1-2H3,(H,19,20)
InChIKeyZFHGBYBHLSHTDR-UHFFFAOYSA-N
XLogP-1.29
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid (CID 61327118) is 2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid is CN(C)C(=O)CN1CCCN(C(=O)COCC(=O)O)CC1.
What is the InChIKey of 2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid?
The InChIKey is ZFHGBYBHLSHTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-14(2)11(17)8-15-4-3-5-16(7-6-15)12(18)9-21-10-13(19)20/h3-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid?
2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid has a molecular weight of 301.34 g/mol, XLogP of -1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61327118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).