(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide

C21H27FN4O4+2 — CID 9436379

IUPAC(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25FN4O4/c1-15(21(27)23-18-5-3-4-6-19(18)26(28)29)25-11-9-24(10-12-25)14-16-13-17(22)7-8-20(16)30-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,27)/p+2/t15-/m1/s1
InChIKeyJQLSQLFJWPJBMB-OAHLLOKOSA-P
MW418.47 g/mol
LogP0.05
Rot. Bonds7

About (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide

(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide (PubChem CID 9436379) has the molecular formula C21H27FN4O4+2 and a molecular weight of 418.47 g/mol. Its IUPAC name is (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
PubChem CID9436379
Molecular FormulaC21H27FN4O4+2
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25FN4O4/c1-15(21(27)23-18-5-3-4-6-19(18)26(28)29)25-11-9-24(10-12-25)14-16-13-17(22)7-8-20(16)30-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,27)/p+2/t15-/m1/s1
InChIKeyJQLSQLFJWPJBMB-OAHLLOKOSA-P
XLogP0.05
TPSA90.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9436301
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9436297
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896324
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 9436385
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
2-(2-methoxyphenyl)-N-(2-nitrophenyl)acetamide
CID 3253389
(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720804
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249244
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9340225

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide (CID 9436379) is (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide is COc1ccc(F)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide?
The InChIKey is JQLSQLFJWPJBMB-OAHLLOKOSA-P. The full InChI is InChI=1S/C21H25FN4O4/c1-15(21(27)23-18-5-3-4-6-19(18)26(28)29)25-11-9-24(10-12-25)14-16-13-17(22)7-8-20(16)30-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,27)/p+2/t15-/m1/s1.
What are the key properties of (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide?
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide has a molecular weight of 418.47 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 9436379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).