ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate

C14H28N2O2 — CID 54890908

IUPACethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)(CC(C)C)N1CCCNCC1
InChIInChI=1S/C14H28N2O2/c1-5-18-13(17)14(4,11-12(2)3)16-9-6-7-15-8-10-16/h12,15H,5-11H2,1-4H3
InChIKeyTURQHFVZFBPZIJ-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.65
Rot. Bonds5

About ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate

ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate (PubChem CID 54890908) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate
PubChem CID54890908
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nameethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)(CC(C)C)N1CCCNCC1
InChIInChI=1S/C14H28N2O2/c1-5-18-13(17)14(4,11-12(2)3)16-9-6-7-15-8-10-16/h12,15H,5-11H2,1-4H3
InChIKeyTURQHFVZFBPZIJ-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate
CID 62536282
methyl 2,4-dimethyl-2-piperazin-1-ylpentanoate
CID 61002266
ethyl 2-methyl-2-piperazin-1-ylbutanoate
CID 61001895
ethyl 4-methoxy-2,4-dimethyl-2-piperazin-1-ylpentanoate
CID 54895223
ethyl 2-methyl-2-piperazin-1-ylnonanoate
CID 61002741
ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate
CID 114276047
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
CID 114832094
methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate
CID 62488796
2-(1,4-diazepan-1-yl)-2-propylpentanamide
CID 61005752
2-(azepan-1-yl)-2,4-dimethylpentanoic acid
CID 61057943
ethyl 5-methyl-3-(2-methylpropyl)-3-piperidin-1-ylhexanoate
CID 114866823

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate?
The IUPAC name of ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate (CID 54890908) is ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate.
What is the SMILES notation for ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate?
The canonical SMILES for ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate is CCOC(=O)C(C)(CC(C)C)N1CCCNCC1.
What is the InChIKey of ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate?
The InChIKey is TURQHFVZFBPZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-18-13(17)14(4,11-12(2)3)16-9-6-7-15-8-10-16/h12,15H,5-11H2,1-4H3.
What are the key properties of ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate?
ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate has a molecular weight of 256.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate is sourced from PubChem (CID 54890908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).