(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide

C25H31F2N3O3 — CID 30900318

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCCN2CCN(c3cccc(C)c3)CC2)ccc1OC(F)F
InChIInChI=1S/C25H31F2N3O3/c1-3-32-23-18-20(7-9-22(23)33-25(26)27)8-10-24(31)28-11-12-29-13-15-30(16-14-29)21-6-4-5-19(2)17-21/h4-10,17-18,25H,3,11-16H2,1-2H3,(H,28,31)/b10-8+
InChIKeyCNZFXKAJIOZIJQ-CSKARUKUSA-N
MW459.54 g/mol
LogP3.95
Rot. Bonds10

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide (PubChem CID 30900318) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide
PubChem CID30900318
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCCN2CCN(c3cccc(C)c3)CC2)ccc1OC(F)F
InChIInChI=1S/C25H31F2N3O3/c1-3-32-23-18-20(7-9-22(23)33-25(26)27)8-10-24(31)28-11-12-29-13-15-30(16-14-29)21-6-4-5-19(2)17-21/h4-10,17-18,25H,3,11-16H2,1-2H3,(H,28,31)/b10-8+
InChIKeyCNZFXKAJIOZIJQ-CSKARUKUSA-N
XLogP3.95
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.95
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

N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 76858469
(Z)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 134013484
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(3-methoxyphenoxy)ethyl]prop-2-enamide
CID 55587982
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
(E)-3-(3-chloro-4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 38756154
2-(4-cyano-2-ethoxyphenoxy)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]acetamide
CID 30885469
(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 39573134
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 31130752
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide (CID 30900318) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCCN2CCN(c3cccc(C)c3)CC2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide?
The InChIKey is CNZFXKAJIOZIJQ-CSKARUKUSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-3-32-23-18-20(7-9-22(23)33-25(26)27)8-10-24(31)28-11-12-29-13-15-30(16-14-29)21-6-4-5-19(2)17-21/h4-10,17-18,25H,3,11-16H2,1-2H3,(H,28,31)/b10-8+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide has a molecular weight of 459.54 g/mol, XLogP of 3.95, 10 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-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 30900318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).