N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide

C17H18F2N4O2 — CID 166416382

IUPACN-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESC#CCCC1(CCNC(=O)CCNC(=O)c2ccc(F)cc2F)N=N1
InChIInChI=1S/C17H18F2N4O2/c1-2-3-7-17(22-23-17)8-10-20-15(24)6-9-21-16(25)13-5-4-12(18)11-14(13)19/h1,4-5,11H,3,6-10H2,(H,20,24)(H,21,25)
InChIKeyLQWBTJMZUJZVCO-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.17
Rot. Bonds9

About N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide

N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 166416382) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID166416382
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC NameN-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESC#CCCC1(CCNC(=O)CCNC(=O)c2ccc(F)cc2F)N=N1
InChIInChI=1S/C17H18F2N4O2/c1-2-3-7-17(22-23-17)8-10-20-15(24)6-9-21-16(25)13-5-4-12(18)11-14(13)19/h1,4-5,11H,3,6-10H2,(H,20,24)(H,21,25)
InChIKeyLQWBTJMZUJZVCO-UHFFFAOYSA-N
XLogP2.17
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[3-oxo-3-(2,2,2-trifluoroethylamino)propyl]benzamide
CID 78802712
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
2,4-difluoro-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]benzamide
CID 43039090
N-[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51192847
N-(3-cyanopropyl)-2,4-difluorobenzamide
CID 62667575
N-[3-[2-(diethylamino)propylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 46447028
2,4-difluoro-N-[3-oxo-3-(2-phenoxyethylamino)propyl]benzamide
CID 18168568
2,4-difluoro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 42103921
N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
CID 134043041
2,4-difluoro-N-[3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 30457128
2,4-difluoro-N-[4-(3-methylbutylamino)-4-oxobutyl]benzamide
CID 78803699
2,4-difluoro-N-[3-[1-(4-methylphenyl)ethylamino]-3-oxopropyl]benzamide
CID 46586720

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide (CID 166416382) is N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide is C#CCCC1(CCNC(=O)CCNC(=O)c2ccc(F)cc2F)N=N1.
What is the InChIKey of N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is LQWBTJMZUJZVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c1-2-3-7-17(22-23-17)8-10-20-15(24)6-9-21-16(25)13-5-4-12(18)11-14(13)19/h1,4-5,11H,3,6-10H2,(H,20,24)(H,21,25).
What are the key properties of N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 348.35 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 166416382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).