ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate

C17H19N5O6 — CID 67907027

IUPACethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(/C=C3/NC(=O)NC3=O)c2)CC1
InChIInChI=1S/C17H19N5O6/c1-2-28-17(25)21-7-5-20(6-8-21)12-3-4-14(22(26)27)11(9-12)10-13-15(23)19-16(24)18-13/h3-4,9-10H,2,5-8H2,1H3,(H2,18,19,23,24)/b13-10+
InChIKeyKDDRJWXMNVHOLH-JLHYYAGUSA-N
MW389.37 g/mol
LogP1.05
Rot. Bonds4

About ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate

ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate (PubChem CID 67907027) has the molecular formula C17H19N5O6 and a molecular weight of 389.37 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate
PubChem CID67907027
Molecular FormulaC17H19N5O6
Molecular Weight389.37 g/mol
Exact Mass389.13
IUPAC Nameethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(/C=C3/NC(=O)NC3=O)c2)CC1
InChIInChI=1S/C17H19N5O6/c1-2-28-17(25)21-7-5-20(6-8-21)12-3-4-14(22(26)27)11(9-12)10-13-15(23)19-16(24)18-13/h3-4,9-10H,2,5-8H2,1H3,(H2,18,19,23,24)/b13-10+
InChIKeyKDDRJWXMNVHOLH-JLHYYAGUSA-N
XLogP1.05
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate
CID 70414235
ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 168526324
(5E)-5-[[5-(2-ethoxyethoxy)-2-nitrophenyl]methylidene]imidazolidine-2,4-dione
CID 70414385
ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 169333675
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate (CID 67907027) is ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(/C=C3/NC(=O)NC3=O)c2)CC1.
What is the InChIKey of ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate?
The InChIKey is KDDRJWXMNVHOLH-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H19N5O6/c1-2-28-17(25)21-7-5-20(6-8-21)12-3-4-14(22(26)27)11(9-12)10-13-15(23)19-16(24)18-13/h3-4,9-10H,2,5-8H2,1H3,(H2,18,19,23,24)/b13-10+.
What are the key properties of ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate?
ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67907027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).