ethyl 2-[azepan-4-yl(methyl)amino]pentanoate

C14H28N2O2 — CID 107173439

IUPACethyl 2-[azepan-4-yl(methyl)amino]pentanoate
SMILESCCCC(C(=O)OCC)N(C)C1CCCNCC1
InChIInChI=1S/C14H28N2O2/c1-4-7-13(14(17)18-5-2)16(3)12-8-6-10-15-11-9-12/h12-13,15H,4-11H2,1-3H3
InChIKeyYXLSKVXKINNBCX-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.79
Rot. Bonds6

About ethyl 2-[azepan-4-yl(methyl)amino]pentanoate

ethyl 2-[azepan-4-yl(methyl)amino]pentanoate (PubChem CID 107173439) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is ethyl 2-[azepan-4-yl(methyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[azepan-4-yl(methyl)amino]pentanoate
PubChem CID107173439
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nameethyl 2-[azepan-4-yl(methyl)amino]pentanoate
SMILESCCCC(C(=O)OCC)N(C)C1CCCNCC1
InChIInChI=1S/C14H28N2O2/c1-4-7-13(14(17)18-5-2)16(3)12-8-6-10-15-11-9-12/h12-13,15H,4-11H2,1-3H3
InChIKeyYXLSKVXKINNBCX-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[methyl(pyrrolidin-3-yl)amino]pentanoate
CID 83049855
ethyl 2-[(4-ethylcyclohexyl)-methylamino]pentanoate
CID 83041492
ethyl 2-[(1-ethylpiperidin-4-yl)-methylamino]pentanoate
CID 83040877
2-[methyl(pyrrolidin-3-yl)amino]pentanoic acid
CID 83049954
ethyl 2-[cyclopropyl(piperidin-4-ylmethyl)amino]pentanoate
CID 83050233
2-[methyl(piperidin-3-yl)amino]butanamide
CID 63643022
ethyl 2-[methyl(pyrrolidin-3-yl)amino]propanoate
CID 63301878
2-[azepan-4-yl(methyl)amino]-N,N-diethylacetamide
CID 113361714
2-[cyclohexyl(methyl)amino]pentanehydrazide
CID 83047526
N-(azepan-4-yl)-N-methyl-3-propoxypropanamide
CID 107172545
N-heptan-4-yl-N-methylpiperidin-3-amine
CID 63644400
ethyl 2-[cyclopentyl(3-methylbutyl)amino]pentanoate
CID 83049195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[azepan-4-yl(methyl)amino]pentanoate?
The IUPAC name of ethyl 2-[azepan-4-yl(methyl)amino]pentanoate (CID 107173439) is ethyl 2-[azepan-4-yl(methyl)amino]pentanoate.
What is the SMILES notation for ethyl 2-[azepan-4-yl(methyl)amino]pentanoate?
The canonical SMILES for ethyl 2-[azepan-4-yl(methyl)amino]pentanoate is CCCC(C(=O)OCC)N(C)C1CCCNCC1.
What is the InChIKey of ethyl 2-[azepan-4-yl(methyl)amino]pentanoate?
The InChIKey is YXLSKVXKINNBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-4-7-13(14(17)18-5-2)16(3)12-8-6-10-15-11-9-12/h12-13,15H,4-11H2,1-3H3.
What are the key properties of ethyl 2-[azepan-4-yl(methyl)amino]pentanoate?
ethyl 2-[azepan-4-yl(methyl)amino]pentanoate has a molecular weight of 256.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[azepan-4-yl(methyl)amino]pentanoate is sourced from PubChem (CID 107173439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).