1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone

C12H22N8O — CID 80901624

IUPAC1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nc(NN)nc(N(C)C)n2)CC1
InChIInChI=1S/C12H22N8O/c1-9(21)19-5-4-6-20(8-7-19)12-15-10(17-13)14-11(16-12)18(2)3/h4-8,13H2,1-3H3,(H,14,15,16,17)
InChIKeyCJTBXUGLHXXZHJ-UHFFFAOYSA-N
MW294.36 g/mol
LogP-0.72
Rot. Bonds3

About 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 80901624) has the molecular formula C12H22N8O and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID80901624
Molecular FormulaC12H22N8O
Molecular Weight294.36 g/mol
Exact Mass294.19
IUPAC Name1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2nc(NN)nc(N(C)C)n2)CC1
InChIInChI=1S/C12H22N8O/c1-9(21)19-5-4-6-20(8-7-19)12-15-10(17-13)14-11(16-12)18(2)3/h4-8,13H2,1-3H3,(H,14,15,16,17)
InChIKeyCJTBXUGLHXXZHJ-UHFFFAOYSA-N
XLogP-0.72
TPSA103.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 80751565
2-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanol
CID 107226852
1-[4-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 62868838
4-hydrazinyl-N,N-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)-1,3,5-triazin-2-amine
CID 80905207
1-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]piperidin-3-ol
CID 80906673
1-[4-(4-butyl-6-hydrazinyl-1,3,5-triazin-2-yl)piperazin-1-yl]ethanone
CID 71399541
1-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone
CID 80820474
2-N,4-N,4-N-trimethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80764986
4-(2-azaspiro[4.4]nonan-2-yl)-6-hydrazinyl-N,N-dimethyl-1,3,5-triazin-2-amine
CID 114279647
4-hydrazinyl-N,N-dimethyl-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3,5-triazin-2-amine
CID 80905094
2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid
CID 162425113
4-(3,4-dimethoxypyrrolidin-1-yl)-6-hydrazinyl-N,N-dimethyl-1,3,5-triazin-2-amine
CID 103542142

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone (CID 80901624) is 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2nc(NN)nc(N(C)C)n2)CC1.
What is the InChIKey of 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is CJTBXUGLHXXZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N8O/c1-9(21)19-5-4-6-20(8-7-19)12-15-10(17-13)14-11(16-12)18(2)3/h4-8,13H2,1-3H3,(H,14,15,16,17).
What are the key properties of 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 294.36 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 80901624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).