1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone

C13H21N5O — CID 62246277

IUPAC1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccc(NN)nc2)CC1
InChIInChI=1S/C13H21N5O/c1-11(19)18-6-2-5-17(7-8-18)10-12-3-4-13(16-14)15-9-12/h3-4,9H,2,5-8,10,14H2,1H3,(H,15,16)
InChIKeyXVLJTEKQCGESAJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.42
Rot. Bonds3

About 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 62246277) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID62246277
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccc(NN)nc2)CC1
InChIInChI=1S/C13H21N5O/c1-11(19)18-6-2-5-17(7-8-18)10-12-3-4-13(16-14)15-9-12/h3-4,9H,2,5-8,10,14H2,1H3,(H,15,16)
InChIKeyXVLJTEKQCGESAJ-UHFFFAOYSA-N
XLogP0.42
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]hydrazine
CID 62246996
1-[(6-hydrazinyl-3-pyridinyl)methyl]-N-methylpiperidine-3-carboxamide
CID 103198148
1-[4-[[2-(methylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62463955
1-[4-[[2-(ethylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62464134
5-(azepan-1-ylmethyl)-N-methylpyridin-2-amine
CID 62182145
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004147
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione
CID 62245601
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 63885773

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 62246277) is 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2ccc(NN)nc2)CC1.
What is the InChIKey of 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is XVLJTEKQCGESAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-11(19)18-6-2-5-17(7-8-18)10-12-3-4-13(16-14)15-9-12/h3-4,9H,2,5-8,10,14H2,1H3,(H,15,16).
What are the key properties of 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 263.34 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-hydrazinyl-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 62246277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).