[(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium

C20H29FN4O2+2 — CID 145478184

IUPAC[(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium
SMILESCc1cc(F)cc(NC(=O)/C(OC2CCCC2)=C(\C=[NH2+])N2CC[NH2+]CC2)c1
InChIInChI=1S/C20H27FN4O2/c1-14-10-15(21)12-16(11-14)24-20(26)19(27-17-4-2-3-5-17)18(13-22)25-8-6-23-7-9-25/h10-13,17,22-23H,2-9H2,1H3,(H,24,26)/p+2/b19-18-,22-13?
InChIKeyGONIUHSMNJQNTI-BOYUIBFASA-P
MW376.48 g/mol
LogP-0.05
Rot. Bonds6

About [(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium

[(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium (PubChem CID 145478184) has the molecular formula C20H29FN4O2+2 and a molecular weight of 376.48 g/mol. Its IUPAC name is [(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium
PubChem CID145478184
Molecular FormulaC20H29FN4O2+2
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC Name[(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium
SMILESCc1cc(F)cc(NC(=O)/C(OC2CCCC2)=C(\C=[NH2+])N2CC[NH2+]CC2)c1
InChIInChI=1S/C20H27FN4O2/c1-14-10-15(21)12-16(11-14)24-20(26)19(27-17-4-2-3-5-17)18(13-22)25-8-6-23-7-9-25/h10-13,17,22-23H,2-9H2,1H3,(H,24,26)/p+2/b19-18-,22-13?
InChIKeyGONIUHSMNJQNTI-BOYUIBFASA-P
XLogP-0.05
TPSA83.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium
CID 145478405
(Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane
CID 145478242
N-(3-fluoro-5-methylphenyl)cyclopropanecarboxamide
CID 79047928
N-(3-fluoro-5-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 75442945
(Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane
CID 145478515
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(3,5-dimethylphenyl)oxamide
CID 16886755
2-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 79046093
N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 118776657
cyclopentyl N-(2-bromo-4,6-dimethylphenyl)carbamate
CID 112738566
1-amino-2-cyclohexyl-3-(3-fluoro-5-methylphenyl)guanidine
CID 116515705
N-(3-fluoro-5-methylphenyl)piperidine-3-carboxamide
CID 79050344
2-(cyclopentylamino)-N-(3,5-difluorophenyl)acetamide
CID 60703396

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium?
The IUPAC name of [(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium (CID 145478184) is [(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium.
What is the SMILES notation for [(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium?
The canonical SMILES for [(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium is Cc1cc(F)cc(NC(=O)/C(OC2CCCC2)=C(\C=[NH2+])N2CC[NH2+]CC2)c1.
What is the InChIKey of [(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium?
The InChIKey is GONIUHSMNJQNTI-BOYUIBFASA-P. The full InChI is InChI=1S/C20H27FN4O2/c1-14-10-15(21)12-16(11-14)24-20(26)19(27-17-4-2-3-5-17)18(13-22)25-8-6-23-7-9-25/h10-13,17,22-23H,2-9H2,1H3,(H,24,26)/p+2/b19-18-,22-13?.
What are the key properties of [(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium?
[(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium has a molecular weight of 376.48 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium is sourced from PubChem (CID 145478184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).