butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one

C25H39FN4O — CID 176967644

IUPACbutane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one
SMILESC=CCCCN1CCN(c2ccc(NC3CCC(=C)NC3=O)cc2F)CC1.CCCC
InChIInChI=1S/C21H29FN4O.C4H10/c1-3-4-5-10-25-11-13-26(14-12-25)20-9-7-17(15-18(20)22)24-19-8-6-16(2)23-21(19)27;1-3-4-2/h3,7,9,15,19,24H,1-2,4-6,8,10-14H2,(H,23,27);3-4H2,1-2H3
InChIKeyJQHNWNSHEIYBMZ-UHFFFAOYSA-N
MW430.61 g/mol
LogP4.92
Rot. Bonds8

About butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one

butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one (PubChem CID 176967644) has the molecular formula C25H39FN4O and a molecular weight of 430.61 g/mol. Its IUPAC name is butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one.

Molecular Properties

Compound Namebutane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one
PubChem CID176967644
Molecular FormulaC25H39FN4O
Molecular Weight430.61 g/mol
Exact Mass430.31
IUPAC Namebutane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one
SMILESC=CCCCN1CCN(c2ccc(NC3CCC(=C)NC3=O)cc2F)CC1.CCCC
InChIInChI=1S/C21H29FN4O.C4H10/c1-3-4-5-10-25-11-13-26(14-12-25)20-9-7-17(15-18(20)22)24-19-8-6-16(2)23-21(19)27;1-3-4-2/h3,7,9,15,19,24H,1-2,4-6,8,10-14H2,(H,23,27);3-4H2,1-2H3
InChIKeyJQHNWNSHEIYBMZ-UHFFFAOYSA-N
XLogP4.92
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
CID 171637309
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
3-[3-fluoro-4-(1-propylpiperidin-4-yl)anilino]piperidine-2,6-dione
CID 168856935
3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 176706048
3-[3-fluoro-4-[3-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]piperidine-2,6-dione
CID 170953248
3-[3-fluoro-4-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 172590660
tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate
CID 171637388
butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 166900506
3-[4-[4-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 166168049
4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde
CID 172589741
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591958
3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride
CID 178082091

Frequently Asked Questions

What is the IUPAC name of butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one?
The IUPAC name of butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one (CID 176967644) is butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one.
What is the SMILES notation for butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one?
The canonical SMILES for butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one is C=CCCCN1CCN(c2ccc(NC3CCC(=C)NC3=O)cc2F)CC1.CCCC.
What is the InChIKey of butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one?
The InChIKey is JQHNWNSHEIYBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O.C4H10/c1-3-4-5-10-25-11-13-26(14-12-25)20-9-7-17(15-18(20)22)24-19-8-6-16(2)23-21(19)27;1-3-4-2/h3,7,9,15,19,24H,1-2,4-6,8,10-14H2,(H,23,27);3-4H2,1-2H3.
What are the key properties of butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one?
butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one has a molecular weight of 430.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-[3-fluoro-4-(4-pent-4-enylpiperazin-1-yl)anilino]-6-methylidenepiperidin-2-one is sourced from PubChem (CID 176967644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).