ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide

C19H31FN4O — CID 167510609

IUPACethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide
SMILESC=CC(CCC(=O)NC)Nc1ccc(N2CCNCC2)c(F)c1.CC
InChIInChI=1S/C17H25FN4O.C2H6/c1-3-13(5-7-17(23)19-2)21-14-4-6-16(15(18)12-14)22-10-8-20-9-11-22;1-2/h3-4,6,12-13,20-21H,1,5,7-11H2,2H3,(H,19,23);1-2H3
InChIKeyFRVNIXTUGWWHTF-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.75
Rot. Bonds7

About ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide

ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide (PubChem CID 167510609) has the molecular formula C19H31FN4O and a molecular weight of 350.48 g/mol. Its IUPAC name is ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide.

Molecular Properties

Compound Nameethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide
PubChem CID167510609
Molecular FormulaC19H31FN4O
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC Nameethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide
SMILESC=CC(CCC(=O)NC)Nc1ccc(N2CCNCC2)c(F)c1.CC
InChIInChI=1S/C17H25FN4O.C2H6/c1-3-13(5-7-17(23)19-2)21-14-4-6-16(15(18)12-14)22-10-8-20-9-11-22;1-2/h3-4,6,12-13,20-21H,1,5,7-11H2,2H3,(H,19,23);1-2H3
InChIKeyFRVNIXTUGWWHTF-UHFFFAOYSA-N
XLogP2.75
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-4-piperazin-1-ylphenyl)acetamide
CID 20785639
acetamide;N-(3-fluoro-4-piperazin-1-ylphenyl)-3-methylbutanamide
CID 143923829
N-ethyl-3-fluoro-4-piperazin-1-ylaniline
CID 70934986
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
tert-butyl 3,3-difluoro-4-[2-fluoro-4-[[5-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 172591166
4-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]-5-methoxyhexanamide
CID 177356074
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
(3-fluoro-4-piperazin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 59295895
1-[2-fluoro-4-(3-methylbutoxy)phenyl]piperazine
CID 65201736
N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]cyclopropanecarboxamide
CID 68873168
N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide
CID 56805411
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208

Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide?
The IUPAC name of ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide (CID 167510609) is ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide.
What is the SMILES notation for ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide?
The canonical SMILES for ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide is C=CC(CCC(=O)NC)Nc1ccc(N2CCNCC2)c(F)c1.CC.
What is the InChIKey of ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide?
The InChIKey is FRVNIXTUGWWHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O.C2H6/c1-3-13(5-7-17(23)19-2)21-14-4-6-16(15(18)12-14)22-10-8-20-9-11-22;1-2/h3-4,6,12-13,20-21H,1,5,7-11H2,2H3,(H,19,23);1-2H3.
What are the key properties of ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide?
ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide has a molecular weight of 350.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide is sourced from PubChem (CID 167510609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).