(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide

C24H29F2N3O3 — CID 24525515

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
SMILESCCN1CCN(c2ccc(NC(=O)/C=C/c3cccc(OC)c3OC(F)F)cc2C)CC1
InChIInChI=1S/C24H29F2N3O3/c1-4-28-12-14-29(15-13-28)20-10-9-19(16-17(20)2)27-22(30)11-8-18-6-5-7-21(31-3)23(18)32-24(25)26/h5-11,16,24H,4,12-15H2,1-3H3,(H,27,30)/b11-8+
InChIKeyIQBROJZCKBTUAZ-DHZHZOJOSA-N
MW445.51 g/mol
LogP4.40
Rot. Bonds8

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide (PubChem CID 24525515) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
PubChem CID24525515
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
SMILESCCN1CCN(c2ccc(NC(=O)/C=C/c3cccc(OC)c3OC(F)F)cc2C)CC1
InChIInChI=1S/C24H29F2N3O3/c1-4-28-12-14-29(15-13-28)20-10-9-19(16-17(20)2)27-22(30)11-8-18-6-5-7-21(31-3)23(18)32-24(25)26/h5-11,16,24H,4,12-15H2,1-3H3,(H,27,30)/b11-8+
InChIKeyIQBROJZCKBTUAZ-DHZHZOJOSA-N
XLogP4.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]prop-2-enamide
CID 60613622
(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9192215
(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46534566
(E)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 27050693
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
(E)-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 39737964
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]urea
CID 47033178
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26701117
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9191666

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide (CID 24525515) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide is CCN1CCN(c2ccc(NC(=O)/C=C/c3cccc(OC)c3OC(F)F)cc2C)CC1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?
The InChIKey is IQBROJZCKBTUAZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-4-28-12-14-29(15-13-28)20-10-9-19(16-17(20)2)27-22(30)11-8-18-6-5-7-21(31-3)23(18)32-24(25)26/h5-11,16,24H,4,12-15H2,1-3H3,(H,27,30)/b11-8+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide has a molecular weight of 445.51 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 24525515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).