(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C22H25F2N3O2 — CID 18082463

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H25F2N3O2/c1-16-15-18(27-13-11-26(2)12-14-27)6-9-20(16)25-21(28)10-5-17-3-7-19(8-4-17)29-22(23)24/h3-10,15,22H,11-14H2,1-2H3,(H,25,28)/b10-5+
InChIKeyOMIRXMZPRNAGFH-BJMVGYQFSA-N
MW401.46 g/mol
LogP4.00
Rot. Bonds6

About (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 18082463) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID18082463
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)/C=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H25F2N3O2/c1-16-15-18(27-13-11-26(2)12-14-27)6-9-20(16)25-21(28)10-5-17-3-7-19(8-4-17)29-22(23)24/h3-10,15,22H,11-14H2,1-2H3,(H,25,28)/b10-5+
InChIKeyOMIRXMZPRNAGFH-BJMVGYQFSA-N
XLogP4.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 18082463) is (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)/C=C/c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is OMIRXMZPRNAGFH-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-16-15-18(27-13-11-26(2)12-14-27)6-9-20(16)25-21(28)10-5-17-3-7-19(8-4-17)29-22(23)24/h3-10,15,22H,11-14H2,1-2H3,(H,25,28)/b10-5+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 401.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 18082463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).