3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one

C13H23N5O — CID 114570626

IUPAC3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one
SMILESNCCCCN1CCCN(c2ncc[nH]c2=O)CC1
InChIInChI=1S/C13H23N5O/c14-4-1-2-7-17-8-3-9-18(11-10-17)12-13(19)16-6-5-15-12/h5-6H,1-4,7-11,14H2,(H,16,19)
InChIKeyRFDAHNUYNJFYBB-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.02
Rot. Bonds5

About 3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one

3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one (PubChem CID 114570626) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one
PubChem CID114570626
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one
SMILESNCCCCN1CCCN(c2ncc[nH]c2=O)CC1
InChIInChI=1S/C13H23N5O/c14-4-1-2-7-17-8-3-9-18(11-10-17)12-13(19)16-6-5-15-12/h5-6H,1-4,7-11,14H2,(H,16,19)
InChIKeyRFDAHNUYNJFYBB-UHFFFAOYSA-N
XLogP0.02
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrazin-2-one
CID 115650168
4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136972671
3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 62734905
4-(4-thieno[3,2-c]pyridin-4-yl-1,4-diazepan-1-yl)butan-1-amine
CID 60871032
4-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 60871033
5-[4-(3,5-difluoro-2-pyridinyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 115993891
4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]butan-1-amine
CID 62254406
5-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
CID 65270235
5-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-amine
CID 55079861
5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine
CID 116648245
3-(4-methylazepan-1-yl)-1H-pyrazin-2-one
CID 115650237
N-(3-chloro-4-fluorophenyl)-3-[4-(2-oxo-1H-pyrazin-3-yl)piperazin-1-yl]propanamide
CID 91828408

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one?
The IUPAC name of 3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one (CID 114570626) is 3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one is NCCCCN1CCCN(c2ncc[nH]c2=O)CC1.
What is the InChIKey of 3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one?
The InChIKey is RFDAHNUYNJFYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c14-4-1-2-7-17-8-3-9-18(11-10-17)12-13(19)16-6-5-15-12/h5-6H,1-4,7-11,14H2,(H,16,19).
What are the key properties of 3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one?
3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one has a molecular weight of 265.36 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one is sourced from PubChem (CID 114570626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).