(E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide

C19H26F2N2O — CID 47888977

IUPAC(E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
SMILESCC1CCN(CCCCNC(=O)/C=C/c2c(F)cccc2F)CC1
InChIInChI=1S/C19H26F2N2O/c1-15-9-13-23(14-10-15)12-3-2-11-22-19(24)8-7-16-17(20)5-4-6-18(16)21/h4-8,15H,2-3,9-14H2,1H3,(H,22,24)/b8-7+
InChIKeyXQYOKNXHKCGSTA-BQYQJAHWSA-N
MW336.43 g/mol
LogP3.61
Rot. Bonds7

About (E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide

(E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide (PubChem CID 47888977) has the molecular formula C19H26F2N2O and a molecular weight of 336.43 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
PubChem CID47888977
Molecular FormulaC19H26F2N2O
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
SMILESCC1CCN(CCCCNC(=O)/C=C/c2c(F)cccc2F)CC1
InChIInChI=1S/C19H26F2N2O/c1-15-9-13-23(14-10-15)12-3-2-11-22-19(24)8-7-16-17(20)5-4-6-18(16)21/h4-8,15H,2-3,9-14H2,1H3,(H,22,24)/b8-7+
InChIKeyXQYOKNXHKCGSTA-BQYQJAHWSA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2,6-difluorophenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 98479465
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 55716734
(E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride
CID 118480970
N-[(2,6-difluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679814
(E)-3-(2,6-dichlorophenyl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 51116604
N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-1H-pyridine-2-carboxamide
CID 107261496
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111362243
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 55794068
4-[(2-fluorophenyl)sulfamoyl]-N-[4-(4-methylpiperidin-1-yl)butyl]benzamide
CID 55724828
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
3-fluoro-4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416969
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide (CID 47888977) is (E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide is CC1CCN(CCCCNC(=O)/C=C/c2c(F)cccc2F)CC1.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide?
The InChIKey is XQYOKNXHKCGSTA-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H26F2N2O/c1-15-9-13-23(14-10-15)12-3-2-11-22-19(24)8-7-16-17(20)5-4-6-18(16)21/h4-8,15H,2-3,9-14H2,1H3,(H,22,24)/b8-7+.
What are the key properties of (E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide?
(E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide has a molecular weight of 336.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide is sourced from PubChem (CID 47888977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).