5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid

C14H22N2O4 — CID 107223516

IUPAC5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN2CCCN(CCO)CC2)oc1C(=O)O
InChIInChI=1S/C14H22N2O4/c1-11-9-12(20-13(11)14(18)19)10-16-4-2-3-15(5-6-16)7-8-17/h9,17H,2-8,10H2,1H3,(H,18,19)
InChIKeyPXNRQIKPUGUYCP-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.79
Rot. Bonds5

About 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid

5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 107223516) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID107223516
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN2CCCN(CCO)CC2)oc1C(=O)O
InChIInChI=1S/C14H22N2O4/c1-11-9-12(20-13(11)14(18)19)10-16-4-2-3-15(5-6-16)7-8-17/h9,17H,2-8,10H2,1H3,(H,18,19)
InChIKeyPXNRQIKPUGUYCP-UHFFFAOYSA-N
XLogP0.79
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methylfuran-2-carbohydrazide
CID 63571130
5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 65281605
3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid
CID 62968587
3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43621030
5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 106836377
5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621112
3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid
CID 63002732
5-[(3-cyclobutyloxypiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 138004391
5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 112748717
5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 104967824
5-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 43621061
3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 136570155

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid (CID 107223516) is 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CN2CCCN(CCO)CC2)oc1C(=O)O.
What is the InChIKey of 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is PXNRQIKPUGUYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-11-9-12(20-13(11)14(18)19)10-16-4-2-3-15(5-6-16)7-8-17/h9,17H,2-8,10H2,1H3,(H,18,19).
What are the key properties of 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 107223516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).