1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine

C14H21N3O3 — CID 81154820

IUPAC1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine
SMILESCOc1cc(CN2CC(C)NCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-10-8-16(11(2)7-15-10)9-12-4-13(17(18)19)6-14(5-12)20-3/h4-6,10-11,15H,7-9H2,1-3H3
InChIKeyAFRDHJXYOQUIHE-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.79
Rot. Bonds4

About 1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine

1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine (PubChem CID 81154820) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine.

Molecular Properties

Compound Name1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine
PubChem CID81154820
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine
SMILESCOc1cc(CN2CC(C)NCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-10-8-16(11(2)7-15-10)9-12-4-13(17(18)19)6-14(5-12)20-3/h4-6,10-11,15H,7-9H2,1-3H3
InChIKeyAFRDHJXYOQUIHE-UHFFFAOYSA-N
XLogP1.79
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
CID 104977178
[4-[(3-methoxy-5-nitrophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81208170
2,5-dimethyl-1-[(4-methyl-3-nitrophenyl)methyl]piperazine
CID 120906202
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
1-[(3,5-dimethylphenyl)methyl]-2,5-dimethylpiperazine
CID 64844873
1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile
CID 81154378
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737
1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 81145471
(2S,5R)-1-benzyl-2,5-dimethylpiperazine
CID 23402345
1-[4-[(3-methoxy-5-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 115315508
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 120905977

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine?
The IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine (CID 81154820) is 1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine.
What is the SMILES notation for 1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine?
The canonical SMILES for 1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine is COc1cc(CN2CC(C)NCC2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine?
The InChIKey is AFRDHJXYOQUIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-8-16(11(2)7-15-10)9-12-4-13(17(18)19)6-14(5-12)20-3/h4-6,10-11,15H,7-9H2,1-3H3.
What are the key properties of 1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine?
1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine has a molecular weight of 279.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine is sourced from PubChem (CID 81154820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).