3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

C20H27N5O2 — CID 154877186

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2cc(CN3CCN(C)CC3)ccc2O)N=N1
InChIInChI=1S/C20H27N5O2/c1-3-4-8-20(22-23-20)9-7-19(27)21-17-14-16(5-6-18(17)26)15-25-12-10-24(2)11-13-25/h1,5-6,14,26H,4,7-13,15H2,2H3,(H,21,27)
InChIKeyFGGWNDBDDHZELX-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.43
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide (PubChem CID 154877186) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
PubChem CID154877186
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2cc(CN3CCN(C)CC3)ccc2O)N=N1
InChIInChI=1S/C20H27N5O2/c1-3-4-8-20(22-23-20)9-7-19(27)21-17-14-16(5-6-18(17)26)15-25-12-10-24(2)11-13-25/h1,5-6,14,26H,4,7-13,15H2,2H3,(H,21,27)
InChIKeyFGGWNDBDDHZELX-UHFFFAOYSA-N
XLogP2.43
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 166417680
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
CID 166423141
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
CID 166409429
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide
CID 167985049
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide
CID 166418289
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
CID 166417896
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide
CID 166417624
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid
CID 166430204

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide (CID 154877186) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide is C#CCCC1(CCC(=O)Nc2cc(CN3CCN(C)CC3)ccc2O)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
The InChIKey is FGGWNDBDDHZELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-4-8-20(22-23-20)9-7-19(27)21-17-14-16(5-6-18(17)26)15-25-12-10-24(2)11-13-25/h1,5-6,14,26H,4,7-13,15H2,2H3,(H,21,27).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide has a molecular weight of 369.47 g/mol, XLogP of 2.43, 8 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-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide is sourced from PubChem (CID 154877186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).