1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate

C18H25N3O6 — CID 6733776

IUPAC1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
SMILESCCOC(=O)N1CCN(C(=O)OCCCCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H25N3O6/c1-2-26-17(22)19-10-12-20(13-11-19)18(23)27-14-4-3-5-15-6-8-16(9-7-15)21(24)25/h6-9H,2-5,10-14H2,1H3
InChIKeyMVWLUDBNJHBWST-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.83
Rot. Bonds7

About 1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate

1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate (PubChem CID 6733776) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
PubChem CID6733776
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
SMILESCCOC(=O)N1CCN(C(=O)OCCCCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H25N3O6/c1-2-26-17(22)19-10-12-20(13-11-19)18(23)27-14-4-3-5-15-6-8-16(9-7-15)21(24)25/h6-9H,2-5,10-14H2,1H3
InChIKeyMVWLUDBNJHBWST-UHFFFAOYSA-N
XLogP2.83
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-(4-nitrophenyl)pentyl acetate
CID 101451915
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
1-O-ethyl 4-O-[2-(4-methylphenyl)ethyl] piperazine-1,4-dicarboxylate
CID 6735988
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 6733841
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate (CID 6733776) is 1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate is CCOC(=O)N1CCN(C(=O)OCCCCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate?
The InChIKey is MVWLUDBNJHBWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-2-26-17(22)19-10-12-20(13-11-19)18(23)27-14-4-3-5-15-6-8-16(9-7-15)21(24)25/h6-9H,2-5,10-14H2,1H3.
What are the key properties of 1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate?
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 6733776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).