ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate

C22H25N3O4 — CID 47040204

IUPACethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-2-29-21(27)12-5-17-3-6-18(7-4-17)23-22(28)25-15-13-24(14-16-25)19-8-10-20(26)11-9-19/h3-12,26H,2,13-16H2,1H3,(H,23,28)/b12-5+
InChIKeyZBCXHIWFTYKYMJ-LFYBBSHMSA-N
MW395.46 g/mol
LogP3.32
Rot. Bonds5

About ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 47040204) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID47040204
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-2-29-21(27)12-5-17-3-6-18(7-4-17)23-22(28)25-15-13-24(14-16-25)19-8-10-20(26)11-9-19/h3-12,26H,2,13-16H2,1H3,(H,23,28)/b12-5+
InChIKeyZBCXHIWFTYKYMJ-LFYBBSHMSA-N
XLogP3.32
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.32
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

ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
CID 47040152
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593
ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 94163940
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
CID 81252099
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 18127350
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate (CID 47040204) is ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is ZBCXHIWFTYKYMJ-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-29-21(27)12-5-17-3-6-18(7-4-17)23-22(28)25-15-13-24(14-16-25)19-8-10-20(26)11-9-19/h3-12,26H,2,13-16H2,1H3,(H,23,28)/b12-5+.
What are the key properties of ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 47040204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).