1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine

C16H25N3O4 — CID 112720291

IUPAC1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine
SMILESCCOc1c(OC)cc(CCCN2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O4/c1-3-23-16-14(19(20)21)11-13(12-15(16)22-2)5-4-8-18-9-6-17-7-10-18/h11-12,17H,3-10H2,1-2H3
InChIKeyRGRYEZVWPRTGLX-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.84
Rot. Bonds8

About 1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine

1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine (PubChem CID 112720291) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine
PubChem CID112720291
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine
SMILESCCOc1c(OC)cc(CCCN2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O4/c1-3-23-16-14(19(20)21)11-13(12-15(16)22-2)5-4-8-18-9-6-17-7-10-18/h11-12,17H,3-10H2,1-2H3
InChIKeyRGRYEZVWPRTGLX-UHFFFAOYSA-N
XLogP1.84
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine
CID 112720390
1-[3-(4-methoxy-3-propoxyphenyl)propyl]piperazine
CID 82160590
2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol
CID 112720063
4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine
CID 112720244
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one
CID 112720332
1-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine
CID 117424695
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
1-[3-(4-ethoxy-3-fluorophenyl)propyl]piperazine
CID 95471785
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
1-[3-(4-ethoxy-3-propylphenyl)propyl]piperazine
CID 170863848
1-[3-(4-methoxy-3-propan-2-yloxyphenyl)propyl]piperazine
CID 82160589
3-chloro-4-ethoxy-5-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 119391318

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine?
The IUPAC name of 1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine (CID 112720291) is 1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine.
What is the SMILES notation for 1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine?
The canonical SMILES for 1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine is CCOc1c(OC)cc(CCCN2CCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine?
The InChIKey is RGRYEZVWPRTGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-3-23-16-14(19(20)21)11-13(12-15(16)22-2)5-4-8-18-9-6-17-7-10-18/h11-12,17H,3-10H2,1-2H3.
What are the key properties of 1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine?
1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine has a molecular weight of 323.39 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine is sourced from PubChem (CID 112720291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).