3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide

C18H23N3O3 — CID 166418289

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC(C)Cc2cc(OC)ccc2O)N=N1
InChIInChI=1S/C18H23N3O3/c1-4-5-9-18(20-21-18)10-8-17(23)19-13(2)11-14-12-15(24-3)6-7-16(14)22/h1,6-7,12-13,22H,5,8-11H2,2-3H3,(H,19,23)
InChIKeyHNMIWRFDSRMOCI-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.80
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide (PubChem CID 166418289) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide
PubChem CID166418289
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC(C)Cc2cc(OC)ccc2O)N=N1
InChIInChI=1S/C18H23N3O3/c1-4-5-9-18(20-21-18)10-8-17(23)19-13(2)11-14-12-15(24-3)6-7-16(14)22/h1,6-7,12-13,22H,5,8-11H2,2-3H3,(H,19,23)
InChIKeyHNMIWRFDSRMOCI-UHFFFAOYSA-N
XLogP2.80
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
CID 166430433
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
2-(2-hydroxyphenyl)-N-[(2S)-1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 96532447
methyl (2R)-2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 171238032
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 167808643
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 166417619
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 154877186
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
CID 167863790
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol
CID 104583385

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide (CID 166418289) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide is C#CCCC1(CCC(=O)NC(C)Cc2cc(OC)ccc2O)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide?
The InChIKey is HNMIWRFDSRMOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-5-9-18(20-21-18)10-8-17(23)19-13(2)11-14-12-15(24-3)6-7-16(14)22/h1,6-7,12-13,22H,5,8-11H2,2-3H3,(H,19,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide has a molecular weight of 329.40 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide is sourced from PubChem (CID 166418289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).