1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone

C13H25N3O — CID 79025947

IUPAC1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone
SMILESCCC1CNCC1N1CCCN(C(C)=O)CC1
InChIInChI=1S/C13H25N3O/c1-3-12-9-14-10-13(12)16-6-4-5-15(7-8-16)11(2)17/h12-14H,3-10H2,1-2H3
InChIKeyFTSOCGFWMPZNGJ-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.54
Rot. Bonds2

About 1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 79025947) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID79025947
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone
SMILESCCC1CNCC1N1CCCN(C(C)=O)CC1
InChIInChI=1S/C13H25N3O/c1-3-12-9-14-10-13(12)16-6-4-5-15(7-8-16)11(2)17/h12-14H,3-10H2,1-2H3
InChIKeyFTSOCGFWMPZNGJ-UHFFFAOYSA-N
XLogP0.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone (CID 79025947) is 1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone is CCC1CNCC1N1CCCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is FTSOCGFWMPZNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-3-12-9-14-10-13(12)16-6-4-5-15(7-8-16)11(2)17/h12-14H,3-10H2,1-2H3.
What are the key properties of 1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 239.36 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 79025947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).