N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide

C24H31F2N3O3 — CID 160565392

IUPACN-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide
SMILESCC(=O)N[C@H](C)CCCCNC(=O)c1ccc([18F])cc1.CCNC(=O)c1ccc([18F])cc1
InChIInChI=1S/C15H21FN2O2.C9H10FNO/c1-11(18-12(2)19)5-3-4-10-17-15(20)13-6-8-14(16)9-7-13;1-2-11-9(12)7-3-5-8(10)6-4-7/h6-9,11H,3-5,10H2,1-2H3,(H,17,20)(H,18,19);3-6H,2H2,1H3,(H,11,12)/t11-;/m1./s1/i16-1;10-1
InChIKeyQZVUXYXJJGGNCU-GIXBRNFPSA-N
MW445.53 g/mol
LogP3.83
Rot. Bonds9

About N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide

N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide (PubChem CID 160565392) has the molecular formula C24H31F2N3O3 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide.

Molecular Properties

Compound NameN-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide
PubChem CID160565392
Molecular FormulaC24H31F2N3O3
Molecular Weight445.53 g/mol
Exact Mass445.24
IUPAC NameN-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide
SMILESCC(=O)N[C@H](C)CCCCNC(=O)c1ccc([18F])cc1.CCNC(=O)c1ccc([18F])cc1
InChIInChI=1S/C15H21FN2O2.C9H10FNO/c1-11(18-12(2)19)5-3-4-10-17-15(20)13-6-8-14(16)9-7-13;1-2-11-9(12)7-3-5-8(10)6-4-7/h6-9,11H,3-5,10H2,1-2H3,(H,17,20)(H,18,19);3-6H,2H2,1H3,(H,11,12)/t11-;/m1./s1/i16-1;10-1
InChIKeyQZVUXYXJJGGNCU-GIXBRNFPSA-N
XLogP3.83
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-fluoro-N-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]benzamide
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4-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317186
N-ethyl-4-(heptan-2-ylamino)benzamide
CID 43728460
4-fluoro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4811350
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CID 109044091
N-(5-methylhexyl)-4-(propylamino)benzamide
CID 115327309
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide?
The IUPAC name of N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide (CID 160565392) is N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide.
What is the SMILES notation for N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide?
The canonical SMILES for N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide is CC(=O)N[C@H](C)CCCCNC(=O)c1ccc([18F])cc1.CCNC(=O)c1ccc([18F])cc1.
What is the InChIKey of N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide?
The InChIKey is QZVUXYXJJGGNCU-GIXBRNFPSA-N. The full InChI is InChI=1S/C15H21FN2O2.C9H10FNO/c1-11(18-12(2)19)5-3-4-10-17-15(20)13-6-8-14(16)9-7-13;1-2-11-9(12)7-3-5-8(10)6-4-7/h6-9,11H,3-5,10H2,1-2H3,(H,17,20)(H,18,19);3-6H,2H2,1H3,(H,11,12)/t11-;/m1./s1/i16-1;10-1.
What are the key properties of N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide?
N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide has a molecular weight of 445.53 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide is sourced from PubChem (CID 160565392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).