ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate

C18H24N2O4 — CID 102603355

IUPACethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C=Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H24N2O4/c1-3-23-16-8-5-15(6-9-16)7-10-17(21)19-11-13-20(14-12-19)18(22)24-4-2/h5-10H,3-4,11-14H2,1-2H3
InChIKeyVXUMTJWTIYMHAN-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.40
Rot. Bonds5

About ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 102603355) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID102603355
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C=Cc2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H24N2O4/c1-3-23-16-8-5-15(6-9-16)7-10-17(21)19-11-13-20(14-12-19)18(22)24-4-2/h5-10H,3-4,11-14H2,1-2H3
InChIKeyVXUMTJWTIYMHAN-UHFFFAOYSA-N
XLogP2.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
(E)-3-(4-ethoxyphenyl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 33018041
3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788484
(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755363
ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
(E)-1-(4-aminopiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 82365942
(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31370423
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
1-[4-[bis(4-bromophenyl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 123767129

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate (CID 102603355) is ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C=Cc2ccc(OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is VXUMTJWTIYMHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-23-16-8-5-15(6-9-16)7-10-17(21)19-11-13-20(14-12-19)18(22)24-4-2/h5-10H,3-4,11-14H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 102603355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).