4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid

C12H22N2O3 — CID 114991651

IUPAC4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid
SMILESCN1CCCN(C2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C12H22N2O3/c1-13-5-2-6-14(8-7-13)12(11(15)16)3-9-17-10-4-12/h2-10H2,1H3,(H,15,16)
InChIKeyIYWHCHSBMHDCRG-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.26
Rot. Bonds2

About 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid

4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid (PubChem CID 114991651) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid
PubChem CID114991651
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid
SMILESCN1CCCN(C2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C12H22N2O3/c1-13-5-2-6-14(8-7-13)12(11(15)16)3-9-17-10-4-12/h2-10H2,1H3,(H,15,16)
InChIKeyIYWHCHSBMHDCRG-UHFFFAOYSA-N
XLogP0.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
CID 114994908
1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid
CID 65420767
1-methyl-4-(4-methylpiperazin-1-yl)piperidine-4-carboxylic acid
CID 65420100
3-(azetidin-1-yl)oxolane-3-carboxylic acid
CID 84765930
4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid
CID 54914400
2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid
CID 65422707
3-(azetidin-1-yl)-1-methylazetidine-3-carboxylic acid
CID 105434455
1-morpholin-4-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66545433
1-ethyl-4-(4-methylpiperazin-1-yl)piperidine-4-carboxylic acid
CID 65421201
[4-(4-methyl-1,4-diazepan-1-yl)oxan-4-yl]methanamine
CID 43608698
8-morpholin-4-ylspiro[4.5]decane-8-carboxylic acid
CID 114819765
3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid
CID 63911066

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid (CID 114991651) is 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid is CN1CCCN(C2(C(=O)O)CCOCC2)CC1.
What is the InChIKey of 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid?
The InChIKey is IYWHCHSBMHDCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-13-5-2-6-14(8-7-13)12(11(15)16)3-9-17-10-4-12/h2-10H2,1H3,(H,15,16).
What are the key properties of 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid?
4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 114991651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).