2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide

C26H34N4O4 — CID 158190058

IUPAC2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide
SMILESCCNC(=O)C(N)=C(C(=O)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C26H34N4O4/c1-4-29-26(34)24(27)23(25(33)20-13-19(16(2)3)21(31)14-22(20)32)18-7-5-17(6-8-18)15-30-11-9-28-10-12-30/h5-8,13-14,16,28,31-32H,4,9-12,15,27H2,1-3H3,(H,29,34)
InChIKeyARBYQTLAHFKTLM-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.32
Rot. Bonds8

About 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide

2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide (PubChem CID 158190058) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide
PubChem CID158190058
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide
SMILESCCNC(=O)C(N)=C(C(=O)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C26H34N4O4/c1-4-29-26(34)24(27)23(25(33)20-13-19(16(2)3)21(31)14-22(20)32)18-7-5-17(6-8-18)15-30-11-9-28-10-12-30/h5-8,13-14,16,28,31-32H,4,9-12,15,27H2,1-3H3,(H,29,34)
InChIKeyARBYQTLAHFKTLM-UHFFFAOYSA-N
XLogP2.32
TPSA127.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide?
The IUPAC name of 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide (CID 158190058) is 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide.
What is the SMILES notation for 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide?
The canonical SMILES for 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide is CCNC(=O)C(N)=C(C(=O)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide?
The InChIKey is ARBYQTLAHFKTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-4-29-26(34)24(27)23(25(33)20-13-19(16(2)3)21(31)14-22(20)32)18-7-5-17(6-8-18)15-30-11-9-28-10-12-30/h5-8,13-14,16,28,31-32H,4,9-12,15,27H2,1-3H3,(H,29,34).
What are the key properties of 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide?
2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide has a molecular weight of 466.58 g/mol, XLogP of 2.32, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide is sourced from PubChem (CID 158190058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).