1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine

C15H23N3O4 — CID 112720390

IUPAC1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine
SMILESCOc1cc(CCCN2CCNCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H23N3O4/c1-21-14-10-12(13(18(19)20)11-15(14)22-2)4-3-7-17-8-5-16-6-9-17/h10-11,16H,3-9H2,1-2H3
InChIKeyDMMCJCAAPNRSAO-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.45
Rot. Bonds7

About 1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine

1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine (PubChem CID 112720390) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine
PubChem CID112720390
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine
SMILESCOc1cc(CCCN2CCNCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H23N3O4/c1-21-14-10-12(13(18(19)20)11-15(14)22-2)4-3-7-17-8-5-16-6-9-17/h10-11,16H,3-9H2,1-2H3
InChIKeyDMMCJCAAPNRSAO-UHFFFAOYSA-N
XLogP1.45
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.45
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

2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol
CID 112720063
1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine
CID 112720291
4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine
CID 170869403
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)pentyl]piperazine
CID 171308285
1-[3-(2,3,4-trimethoxyphenyl)propyl]piperazine
CID 83934072
1-[2-[4,5-dimethoxy-2-(methoxymethyl)phenyl]ethyl]piperazine
CID 117475075
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine
CID 171311221
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine?
The IUPAC name of 1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine (CID 112720390) is 1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine.
What is the SMILES notation for 1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine?
The canonical SMILES for 1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine is COc1cc(CCCN2CCNCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine?
The InChIKey is DMMCJCAAPNRSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-21-14-10-12(13(18(19)20)11-15(14)22-2)4-3-7-17-8-5-16-6-9-17/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine?
1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine has a molecular weight of 309.37 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine is sourced from PubChem (CID 112720390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).