[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C17H22FN4O2+ — CID 9250377

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C17H21FN4O2/c1-22(10-15(23)20-14-6-4-5-13(18)9-14)11-16(24)21-17(12-19)7-2-3-8-17/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,20,23)(H,21,24)/p+1
InChIKeyBUJIXNXUXLJPLF-UHFFFAOYSA-O
MW333.39 g/mol
LogP0.23
Rot. Bonds6

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9250377) has the molecular formula C17H22FN4O2+ and a molecular weight of 333.39 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9250377
Molecular FormulaC17H22FN4O2+
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C17H21FN4O2/c1-22(10-15(23)20-14-6-4-5-13(18)9-14)11-16(24)21-17(12-19)7-2-3-8-17/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,20,23)(H,21,24)/p+1
InChIKeyBUJIXNXUXLJPLF-UHFFFAOYSA-O
XLogP0.23
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8907729
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8538416
[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223815
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9223749
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658601
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium
CID 9030246
[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223781
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
N-(1-cyanocyclooctyl)-3-fluorobenzamide
CID 60968532
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9250377) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)NC1(C#N)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is BUJIXNXUXLJPLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21FN4O2/c1-22(10-15(23)20-14-6-4-5-13(18)9-14)11-16(24)21-17(12-19)7-2-3-8-17/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,20,23)(H,21,24)/p+1.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 333.39 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9250377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).