ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate

C13H26N2O2 — CID 61319156

IUPACethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
SMILESCCOC(=O)C(C(C)CC)N1CCCNCC1
InChIInChI=1S/C13H26N2O2/c1-4-11(3)12(13(16)17-5-2)15-9-6-7-14-8-10-15/h11-12,14H,4-10H2,1-3H3
InChIKeyUQIXNTMOXCTIFO-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.26
Rot. Bonds5

About ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate

ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate (PubChem CID 61319156) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
PubChem CID61319156
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nameethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
SMILESCCOC(=O)C(C(C)CC)N1CCCNCC1
InChIInChI=1S/C13H26N2O2/c1-4-11(3)12(13(16)17-5-2)15-9-6-7-14-8-10-15/h11-12,14H,4-10H2,1-3H3
InChIKeyUQIXNTMOXCTIFO-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-2-piperazin-1-ylpentanoate
CID 61319359
methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319155
methyl 2-(1,4-diazepan-1-yl)pentanoate
CID 60993244
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60992975
1-(1,4-diazepan-1-yl)propan-1-ol
CID 70607073
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
CID 104711236
2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate
CID 90829528
ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 114843687
ethyl (2S)-3-methyl-2-pyrrol-1-ylpentanoate
CID 17389832
ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate
CID 20833930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate?
The IUPAC name of ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate (CID 61319156) is ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate.
What is the SMILES notation for ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate?
The canonical SMILES for ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate is CCOC(=O)C(C(C)CC)N1CCCNCC1.
What is the InChIKey of ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate?
The InChIKey is UQIXNTMOXCTIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-11(3)12(13(16)17-5-2)15-9-6-7-14-8-10-15/h11-12,14H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate?
ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate has a molecular weight of 242.36 g/mol, XLogP of 1.26, 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)-3-methylpentanoate is sourced from PubChem (CID 61319156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).