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

C23H27F2N3O3 — CID 56517524

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccccc2N2CCN(C)CC2)ccc1OC(F)F
InChIInChI=1S/C23H27F2N3O3/c1-27-11-13-28(14-12-27)19-6-4-3-5-18(19)16-26-22(29)10-8-17-7-9-20(31-23(24)25)21(15-17)30-2/h3-10,15,23H,11-14,16H2,1-2H3,(H,26,29)/b10-8+
InChIKeyRJFUQPUXISXBPG-CSKARUKUSA-N
MW431.48 g/mol
LogP3.38
Rot. Bonds8

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

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 56517524) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID56517524
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccccc2N2CCN(C)CC2)ccc1OC(F)F
InChIInChI=1S/C23H27F2N3O3/c1-27-11-13-28(14-12-27)19-6-4-3-5-18(19)16-26-22(29)10-8-17-7-9-20(31-23(24)25)21(15-17)30-2/h3-10,15,23H,11-14,16H2,1-2H3,(H,26,29)/b10-8+
InChIKeyRJFUQPUXISXBPG-CSKARUKUSA-N
XLogP3.38
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 56517919
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55359282
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8713173
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408629
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820704
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 55744591
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 18075413
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (CID 56517524) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2ccccc2N2CCN(C)CC2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is RJFUQPUXISXBPG-CSKARUKUSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-27-11-13-28(14-12-27)19-6-4-3-5-18(19)16-26-22(29)10-8-17-7-9-20(31-23(24)25)21(15-17)30-2/h3-10,15,23H,11-14,16H2,1-2H3,(H,26,29)/b10-8+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 431.48 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 56517524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).