2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate

C19H23N3O5 — CID 7440633

IUPAC2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
SMILESCOc1ccccc1N1CC[NH+](Cc2cc([N+](=O)[O-])cc(OC)c2[O-])CC1
InChIInChI=1S/C19H23N3O5/c1-26-17-6-4-3-5-16(17)21-9-7-20(8-10-21)13-14-11-15(22(24)25)12-18(27-2)19(14)23/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyNCGRNHDQFACPMF-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.59
Rot. Bonds6

About 2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate

2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate (PubChem CID 7440633) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
PubChem CID7440633
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
SMILESCOc1ccccc1N1CC[NH+](Cc2cc([N+](=O)[O-])cc(OC)c2[O-])CC1
InChIInChI=1S/C19H23N3O5/c1-26-17-6-4-3-5-16(17)21-9-7-20(8-10-21)13-14-11-15(22(24)25)12-18(27-2)19(14)23/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyNCGRNHDQFACPMF-UHFFFAOYSA-N
XLogP0.59
TPSA92.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.59
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-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687689
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185128
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42234290
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate?
The IUPAC name of 2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate (CID 7440633) is 2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate?
The canonical SMILES for 2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate is COc1ccccc1N1CC[NH+](Cc2cc([N+](=O)[O-])cc(OC)c2[O-])CC1.
What is the InChIKey of 2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate?
The InChIKey is NCGRNHDQFACPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-26-17-6-4-3-5-16(17)21-9-7-20(8-10-21)13-14-11-15(22(24)25)12-18(27-2)19(14)23/h3-6,11-12,23H,7-10,13H2,1-2H3.
What are the key properties of 2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate?
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate has a molecular weight of 373.41 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate is sourced from PubChem (CID 7440633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).