3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide

C21H28N6O2 — CID 166417596

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide
SMILESC#CCCC1(CCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)N=N1
InChIInChI=1S/C21H28N6O2/c1-2-3-11-21(24-25-21)12-9-19(28)22-23-20(29)10-13-26-14-16-27(17-15-26)18-7-5-4-6-8-18/h1,4-8H,3,9-17H2,(H,22,28)(H,23,29)
InChIKeyLHHGJGMNOGBIGW-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.70
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide

3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide (PubChem CID 166417596) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide
PubChem CID166417596
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide
SMILESC#CCCC1(CCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)N=N1
InChIInChI=1S/C21H28N6O2/c1-2-3-11-21(24-25-21)12-9-19(28)22-23-20(29)10-13-26-14-16-27(17-15-26)18-7-5-4-6-8-18/h1,4-8H,3,9-17H2,(H,22,28)(H,23,29)
InChIKeyLHHGJGMNOGBIGW-UHFFFAOYSA-N
XLogP1.70
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 139036242
1-phenyl-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]cyclobutane-1-carbohydrazide
CID 31962588
(2S)-2-phenoxy-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide
CID 7551063
N'-[3-(4-phenylpiperazin-1-yl)propanoyl]furan-2-carbohydrazide
CID 2677075
N'-(3-phenothiazin-10-ylpropanoyl)-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 4169019
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 7550980
N'-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 4541503
2-chloro-6-fluoro-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]benzohydrazide
CID 7551003
5-methyl-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]thiophene-2-carbohydrazide
CID 26523718
4-methyl-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]thiadiazole-5-carbohydrazide
CID 8968237
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide
CID 166409432

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide (CID 166417596) is 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide is C#CCCC1(CCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide?
The InChIKey is LHHGJGMNOGBIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-2-3-11-21(24-25-21)12-9-19(28)22-23-20(29)10-13-26-14-16-27(17-15-26)18-7-5-4-6-8-18/h1,4-8H,3,9-17H2,(H,22,28)(H,23,29).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide?
3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide has a molecular weight of 396.50 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide is sourced from PubChem (CID 166417596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).