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

C20H28FN4O2+ — CID 145478405

IUPAC[(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium
SMILESCc1ccc(F)cc1NC(=O)/C(OC1CCCC1)=C(\C=[NH2+])N1CCNCC1
InChIInChI=1S/C20H27FN4O2/c1-14-6-7-15(21)12-17(14)24-20(26)19(27-16-4-2-3-5-16)18(13-22)25-10-8-23-9-11-25/h6-7,12-13,16,22-23H,2-5,8-11H2,1H3,(H,24,26)/p+1/b19-18-,22-13?
InChIKeyHWTDNKLQVDVXMN-BOYUIBFASA-O
MW375.47 g/mol
LogP0.98
Rot. Bonds6

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

[(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium (PubChem CID 145478405) has the molecular formula C20H28FN4O2+ and a molecular weight of 375.47 g/mol. Its IUPAC name is [(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium
PubChem CID145478405
Molecular FormulaC20H28FN4O2+
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name[(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium
SMILESCc1ccc(F)cc1NC(=O)/C(OC1CCCC1)=C(\C=[NH2+])N1CCNCC1
InChIInChI=1S/C20H27FN4O2/c1-14-6-7-15(21)12-17(14)24-20(26)19(27-16-4-2-3-5-16)18(13-22)25-10-8-23-9-11-25/h6-7,12-13,16,22-23H,2-5,8-11H2,1H3,(H,24,26)/p+1/b19-18-,22-13?
InChIKeyHWTDNKLQVDVXMN-BOYUIBFASA-O
XLogP0.98
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium
CID 145478184
(2S)-N-(5-fluoro-2-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119674019
(3S,4R)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
CID 56892475
2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide
CID 129432107
(Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate
CID 145478845
1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61192061
cyclohexyl N-(2,5-dimethylphenyl)carbamate
CID 3262624
N'-(5-fluoro-2-methylphenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxamide
CID 56803513
N-(5-fluoro-2-methylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013638
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
N-(5-fluoro-2-methylphenyl)morpholine-4-carboxamide
CID 3250588
2-[1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61191042

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium?
The IUPAC name of [(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium (CID 145478405) is [(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium.
What is the SMILES notation for [(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium?
The canonical SMILES for [(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium is Cc1ccc(F)cc1NC(=O)/C(OC1CCCC1)=C(\C=[NH2+])N1CCNCC1.
What is the InChIKey of [(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium?
The InChIKey is HWTDNKLQVDVXMN-BOYUIBFASA-O. The full InChI is InChI=1S/C20H27FN4O2/c1-14-6-7-15(21)12-17(14)24-20(26)19(27-16-4-2-3-5-16)18(13-22)25-10-8-23-9-11-25/h6-7,12-13,16,22-23H,2-5,8-11H2,1H3,(H,24,26)/p+1/b19-18-,22-13?.
What are the key properties of [(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium?
[(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium has a molecular weight of 375.47 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium is sourced from PubChem (CID 145478405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).