N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C20H25N4O5+ — CID 8687689

IUPACN-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C20H24N4O5/c1-28-18-6-4-3-5-17(18)23-11-9-22(10-12-23)14-20(25)21-16-8-7-15(24(26)27)13-19(16)29-2/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)/p+1
InChIKeyRCSHMPOTYUZOFQ-UHFFFAOYSA-O
MW401.44 g/mol
LogP0.96
Rot. Bonds7

About N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8687689) has the molecular formula C20H25N4O5+ and a molecular weight of 401.44 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8687689
Molecular FormulaC20H25N4O5+
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C20H24N4O5/c1-28-18-6-4-3-5-17(18)23-11-9-22(10-12-23)14-20(25)21-16-8-7-15(24(26)27)13-19(16)29-2/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)/p+1
InChIKeyRCSHMPOTYUZOFQ-UHFFFAOYSA-O
XLogP0.96
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
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-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8025227
N-(2,4-difluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2264829
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8904596
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7016919
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2685021
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 33397551
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687635
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687643
N-(4-bromophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653629
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7939536

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8687689) is N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is RCSHMPOTYUZOFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O5/c1-28-18-6-4-3-5-17(18)23-11-9-22(10-12-23)14-20(25)21-16-8-7-15(24(26)27)13-19(16)29-2/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)/p+1.
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 401.44 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8687689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).