ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate

C13H26N2O3 — CID 55145486

IUPACethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
SMILESCCOC(=O)C(CCN1CCCOC(C)C1)NC
InChIInChI=1S/C13H26N2O3/c1-4-17-13(16)12(14-3)6-8-15-7-5-9-18-11(2)10-15/h11-12,14H,4-10H2,1-3H3
InChIKeyHLOQZYTUOJEFHB-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.64
Rot. Bonds6

About ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate

ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate (PubChem CID 55145486) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
PubChem CID55145486
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
SMILESCCOC(=O)C(CCN1CCCOC(C)C1)NC
InChIInChI=1S/C13H26N2O3/c1-4-17-13(16)12(14-3)6-8-15-7-5-9-18-11(2)10-15/h11-12,14H,4-10H2,1-3H3
InChIKeyHLOQZYTUOJEFHB-UHFFFAOYSA-N
XLogP0.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid
CID 63055582
ethyl 4-(3-ethyl-4-methylpiperazin-1-yl)-2-(methylamino)butanoate
CID 55216982
ethyl 2-(methylamino)-4-(2,2,6-trimethylmorpholin-4-yl)butanoate
CID 63054333
ethyl 2-(methylamino)-4-(3-morpholin-4-ylpyrrolidin-1-yl)butanoate
CID 63171014
ethyl 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)butanoate
CID 62973496
ethyl 4-(3-tert-butylpyrrolidin-1-yl)-2-(methylamino)butanoate
CID 113418606
2-ethoxy-4-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine
CID 63070656
ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate
CID 63054388
6-(2-methyl-1,4-oxazepan-4-yl)hexan-2-amine
CID 62986916
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054024
ethyl 4-(4,4-diethylpiperidin-1-yl)-2-(methylamino)butanoate
CID 63159042
4-(2-methyl-1,4-oxazepan-4-yl)butanehydrazide
CID 63583172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate?
The IUPAC name of ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate (CID 55145486) is ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate.
What is the SMILES notation for ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate?
The canonical SMILES for ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate is CCOC(=O)C(CCN1CCCOC(C)C1)NC.
What is the InChIKey of ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate?
The InChIKey is HLOQZYTUOJEFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-17-13(16)12(14-3)6-8-15-7-5-9-18-11(2)10-15/h11-12,14H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate?
ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate has a molecular weight of 258.36 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate is sourced from PubChem (CID 55145486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).