4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid

C14H26N2O4 — CID 65302083

IUPAC4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOCCN1CCCN(C(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H26N2O4/c1-14(2,13(18)19)11-12(17)16-6-4-5-15(7-8-16)9-10-20-3/h4-11H2,1-3H3,(H,18,19)
InChIKeySRFZUBPOPAEGMA-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.67
Rot. Bonds6

About 4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302083) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302083
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOCCN1CCCN(C(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H26N2O4/c1-14(2,13(18)19)11-12(17)16-6-4-5-15(7-8-16)9-10-20-3/h4-11H2,1-3H3,(H,18,19)
InChIKeySRFZUBPOPAEGMA-UHFFFAOYSA-N
XLogP0.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918
2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 65297555
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 61164959
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
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214384
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 65302083) is 4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid is COCCN1CCCN(C(=O)CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is SRFZUBPOPAEGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-14(2,13(18)19)11-12(17)16-6-4-5-15(7-8-16)9-10-20-3/h4-11H2,1-3H3,(H,18,19).
What are the key properties of 4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 286.37 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).