2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide

C21H27F2N3O4 — CID 55451715

IUPAC2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)C=Cc2ccc(OC(F)F)c(OCC)c2)CC1
InChIInChI=1S/C21H27F2N3O4/c1-3-9-24-19(27)15-25-10-12-26(13-11-25)20(28)8-6-16-5-7-17(30-21(22)23)18(14-16)29-4-2/h3,5-8,14,21H,1,4,9-13,15H2,2H3,(H,24,27)
InChIKeyVTCJXZUPPSNOSR-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.15
Rot. Bonds10

About 2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 55451715) has the molecular formula C21H27F2N3O4 and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID55451715
Molecular FormulaC21H27F2N3O4
Molecular Weight423.46 g/mol
Exact Mass423.20
IUPAC Name2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)C=Cc2ccc(OC(F)F)c(OCC)c2)CC1
InChIInChI=1S/C21H27F2N3O4/c1-3-9-24-19(27)15-25-10-12-26(13-11-25)20(28)8-6-16-5-7-17(30-21(22)23)18(14-16)29-4-2/h3,5-8,14,21H,1,4,9-13,15H2,2H3,(H,24,27)
InChIKeyVTCJXZUPPSNOSR-UHFFFAOYSA-N
XLogP2.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one
CID 56533355
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 31309495
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579
2-[4-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134011563
N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 76858469
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 30900318
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 55451715) is 2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(C(=O)C=Cc2ccc(OC(F)F)c(OCC)c2)CC1.
What is the InChIKey of 2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is VTCJXZUPPSNOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O4/c1-3-9-24-19(27)15-25-10-12-26(13-11-25)20(28)8-6-16-5-7-17(30-21(22)23)18(14-16)29-4-2/h3,5-8,14,21H,1,4,9-13,15H2,2H3,(H,24,27).
What are the key properties of 2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 423.46 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55451715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).