3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one

C13H23N5O — CID 55219868

IUPAC3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(N2CCCN(CCN)CC2)c1=O
InChIInChI=1S/C13H23N5O/c1-2-17-9-5-15-12(13(17)19)18-7-3-6-16(8-4-14)10-11-18/h5,9H,2-4,6-8,10-11,14H2,1H3
InChIKeyZMQFFASBGLYBBZ-UHFFFAOYSA-N
MW265.36 g/mol
LogP-0.27
Rot. Bonds4

About 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one

3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one (PubChem CID 55219868) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one
PubChem CID55219868
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(N2CCCN(CCN)CC2)c1=O
InChIInChI=1S/C13H23N5O/c1-2-17-9-5-15-12(13(17)19)18-7-3-6-16(8-4-14)10-11-18/h5,9H,2-4,6-8,10-11,14H2,1H3
InChIKeyZMQFFASBGLYBBZ-UHFFFAOYSA-N
XLogP-0.27
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one (CID 55219868) is 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one is CCn1ccnc(N2CCCN(CCN)CC2)c1=O.
What is the InChIKey of 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one?
The InChIKey is ZMQFFASBGLYBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-2-17-9-5-15-12(13(17)19)18-7-3-6-16(8-4-14)10-11-18/h5,9H,2-4,6-8,10-11,14H2,1H3.
What are the key properties of 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one?
3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one has a molecular weight of 265.36 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one is sourced from PubChem (CID 55219868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).