5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline

C20H27N4O3+ — CID 7103878

IUPAC5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccccc3)c2)C[C@H](C)[NH2+]1
InChIInChI=1S/C20H26N4O3/c1-15-13-23(14-16(2)22-15)17-8-9-20(24(25)26)19(12-17)21-10-11-27-18-6-4-3-5-7-18/h3-9,12,15-16,21-22H,10-11,13-14H2,1-2H3/p+1/t15-,16-/m0/s1
InChIKeyVNGZFJXEGLRVGO-HOTGVXAUSA-O
MW371.46 g/mol
LogP2.25
Rot. Bonds7

About 5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline

5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline (PubChem CID 7103878) has the molecular formula C20H27N4O3+ and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline.

Molecular Properties

Compound Name5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
PubChem CID7103878
Molecular FormulaC20H27N4O3+
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccccc3)c2)C[C@H](C)[NH2+]1
InChIInChI=1S/C20H26N4O3/c1-15-13-23(14-16(2)22-15)17-8-9-20(24(25)26)19(12-17)21-10-11-27-18-6-4-3-5-7-18/h3-9,12,15-16,21-22H,10-11,13-14H2,1-2H3/p+1/t15-,16-/m0/s1
InChIKeyVNGZFJXEGLRVGO-HOTGVXAUSA-O
XLogP2.25
TPSA84.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline?
The IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline (CID 7103878) is 5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline.
What is the SMILES notation for 5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline?
The canonical SMILES for 5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline is C[C@H]1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccccc3)c2)C[C@H](C)[NH2+]1.
What is the InChIKey of 5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline?
The InChIKey is VNGZFJXEGLRVGO-HOTGVXAUSA-O. The full InChI is InChI=1S/C20H26N4O3/c1-15-13-23(14-16(2)22-15)17-8-9-20(24(25)26)19(12-17)21-10-11-27-18-6-4-3-5-7-18/h3-9,12,15-16,21-22H,10-11,13-14H2,1-2H3/p+1/t15-,16-/m0/s1.
What are the key properties of 5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline?
5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline has a molecular weight of 371.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 7103878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).