2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid

C18H25N3O4 — CID 166356607

IUPAC2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CCN(CC(=O)Nc2ccc(OCC)cc2)CC1)C(=O)O
InChIInChI=1S/C18H25N3O4/c1-3-25-16-6-4-15(5-7-16)19-17(22)13-21-10-8-20(9-11-21)12-14(2)18(23)24/h4-7H,2-3,8-13H2,1H3,(H,19,22)(H,23,24)
InChIKeyFZVYIQLWRNOTBH-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.28
Rot. Bonds8

About 2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid

2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid (PubChem CID 166356607) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid
PubChem CID166356607
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CCN(CC(=O)Nc2ccc(OCC)cc2)CC1)C(=O)O
InChIInChI=1S/C18H25N3O4/c1-3-25-16-6-4-15(5-7-16)19-17(22)13-21-10-8-20(9-11-21)12-14(2)18(23)24/h4-7H,2-3,8-13H2,1H3,(H,19,22)(H,23,24)
InChIKeyFZVYIQLWRNOTBH-UHFFFAOYSA-N
XLogP1.28
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 20970562
N-(4-ethoxyphenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 8544001
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 988165
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9435760
N-(4-ethoxyphenyl)-2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]acetamide
CID 133404758
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 8591755
N-(4-ethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]acetamide
CID 9259318
2-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021981
N-(4-ethoxyphenyl)-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]acetamide;hydrochloride
CID 120705085
N-(4-ethoxyphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60642593
2-(4-benzylpiperidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22198150
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-ethoxyphenyl)acetamide
CID 6469271

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid (CID 166356607) is 2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid is C=C(CN1CCN(CC(=O)Nc2ccc(OCC)cc2)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid?
The InChIKey is FZVYIQLWRNOTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-25-16-6-4-15(5-7-16)19-17(22)13-21-10-8-20(9-11-21)12-14(2)18(23)24/h4-7H,2-3,8-13H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid?
2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 166356607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).