2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate

C33H54N4O4 — CID 146188162

IUPAC2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate
SMILESCCCCC(CC)COC(=O)/C(N)=C(C)\C=C\N1CCN(/C=C/C(C)=C(\C#N)C(=O)OCC(CC)CCCC)CC1
InChIInChI=1S/C33H54N4O4/c1-7-11-13-28(9-3)24-40-32(38)30(23-34)26(5)15-17-36-19-21-37(22-20-36)18-16-27(6)31(35)33(39)41-25-29(10-4)14-12-8-2/h15-18,28-29H,7-14,19-22,24-25,35H2,1-6H3/b17-15+,18-16+,30-26+,31-27+
InChIKeyPZRUCGRHAQMTEP-QWRXGHTPSA-N
MW570.82 g/mol
LogP6.22
Rot. Bonds18

About 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate

2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate (PubChem CID 146188162) has the molecular formula C33H54N4O4 and a molecular weight of 570.82 g/mol. Its IUPAC name is 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Name2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate
PubChem CID146188162
Molecular FormulaC33H54N4O4
Molecular Weight570.82 g/mol
Exact Mass570.41
IUPAC Name2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate
SMILESCCCCC(CC)COC(=O)/C(N)=C(C)\C=C\N1CCN(/C=C/C(C)=C(\C#N)C(=O)OCC(CC)CCCC)CC1
InChIInChI=1S/C33H54N4O4/c1-7-11-13-28(9-3)24-40-32(38)30(23-34)26(5)15-17-36-19-21-37(22-20-36)18-16-27(6)31(35)33(39)41-25-29(10-4)14-12-8-2/h15-18,28-29H,7-14,19-22,24-25,35H2,1-6H3/b17-15+,18-16+,30-26+,31-27+
InChIKeyPZRUCGRHAQMTEP-QWRXGHTPSA-N
XLogP6.22
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
CID 123960082
bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate
CID 130327979
2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
CID 91370106
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
acetic acid;2-ethylhexyl acetate
CID 159619780

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate?
The IUPAC name of 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate (CID 146188162) is 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate.
What is the SMILES notation for 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate?
The canonical SMILES for 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate is CCCCC(CC)COC(=O)/C(N)=C(C)\C=C\N1CCN(/C=C/C(C)=C(\C#N)C(=O)OCC(CC)CCCC)CC1.
What is the InChIKey of 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate?
The InChIKey is PZRUCGRHAQMTEP-QWRXGHTPSA-N. The full InChI is InChI=1S/C33H54N4O4/c1-7-11-13-28(9-3)24-40-32(38)30(23-34)26(5)15-17-36-19-21-37(22-20-36)18-16-27(6)31(35)33(39)41-25-29(10-4)14-12-8-2/h15-18,28-29H,7-14,19-22,24-25,35H2,1-6H3/b17-15+,18-16+,30-26+,31-27+.
What are the key properties of 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate?
2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate has a molecular weight of 570.82 g/mol, XLogP of 6.22, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 146188162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).