ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate

C18H25N3O8 — CID 24658823

IUPACethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25N3O8/c1-4-28-18(23)20-7-5-19(6-8-20)17(22)13-11-15(27-3)16(29-10-9-26-2)12-14(13)21(24)25/h11-12H,4-10H2,1-3H3
InChIKeyNRXRBRHWLGYCNR-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.54
Rot. Bonds8

About ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate

ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate (PubChem CID 24658823) has the molecular formula C18H25N3O8 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
PubChem CID24658823
Molecular FormulaC18H25N3O8
Molecular Weight411.41 g/mol
Exact Mass411.16
IUPAC Nameethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25N3O8/c1-4-28-18(23)20-7-5-19(6-8-20)17(22)13-11-15(27-3)16(29-10-9-26-2)12-14(13)21(24)25/h11-12H,4-10H2,1-3H3
InChIKeyNRXRBRHWLGYCNR-UHFFFAOYSA-N
XLogP1.54
TPSA120.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
CID 24563248
2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55466171
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55751741
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate (CID 24658823) is ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate?
The InChIKey is NRXRBRHWLGYCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O8/c1-4-28-18(23)20-7-5-19(6-8-20)17(22)13-11-15(27-3)16(29-10-9-26-2)12-14(13)21(24)25/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate?
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24658823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).