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

C12H22N2O5 — CID 61327126

IUPAC2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
SMILESCOCCN1CCCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C12H22N2O5/c1-18-8-7-13-3-2-4-14(6-5-13)11(15)9-19-10-12(16)17/h2-10H2,1H3,(H,16,17)
InChIKeyDCQQIRNVCIMHSL-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.73
Rot. Bonds7

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

2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid (PubChem CID 61327126) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
PubChem CID61327126
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
SMILESCOCCN1CCCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C12H22N2O5/c1-18-8-7-13-3-2-4-14(6-5-13)11(15)9-19-10-12(16)17/h2-10H2,1H3,(H,16,17)
InChIKeyDCQQIRNVCIMHSL-UHFFFAOYSA-N
XLogP-0.73
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918
2-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]acetic acid
CID 55004213
4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302083
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethoxy]acetic acid
CID 61328087
1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 59468982
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86931018
2-(cyclopropylmethylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 54874370
2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 155022940
2-[2-(4-methoxycarbonylpiperazin-1-yl)-2-oxoethoxy]acetic acid
CID 61328279
1-(azepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60716245

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid (CID 61327126) is 2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid is COCCN1CCCN(C(=O)COCC(=O)O)CC1.
What is the InChIKey of 2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid?
The InChIKey is DCQQIRNVCIMHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-18-8-7-13-3-2-4-14(6-5-13)11(15)9-19-10-12(16)17/h2-10H2,1H3,(H,16,17).
What are the key properties of 2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid?
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid has a molecular weight of 274.32 g/mol, XLogP of -0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61327126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).