3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide

C21H26N4O4 — CID 33397551

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCOc1ccccc1N1CCN(CCC(=O)Nc2ccc([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C21H26N4O4/c1-16-15-17(25(27)28)7-8-18(16)22-21(26)9-10-23-11-13-24(14-12-23)19-5-3-4-6-20(19)29-2/h3-8,15H,9-14H2,1-2H3,(H,22,26)
InChIKeyPFFGNQGYGYTDMG-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.06
Rot. Bonds7

About 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide

3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 33397551) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID33397551
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCOc1ccccc1N1CCN(CCC(=O)Nc2ccc([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C21H26N4O4/c1-16-15-17(25(27)28)7-8-18(16)22-21(26)9-10-23-11-13-24(14-12-23)19-5-3-4-6-20(19)29-2/h3-8,15H,9-14H2,1-2H3,(H,22,26)
InChIKeyPFFGNQGYGYTDMG-UHFFFAOYSA-N
XLogP3.06
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.06
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

N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8726259
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109029549
N-(3,5-dimethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 1149684
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687689
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3,4,5-trichlorophenyl)propanamide
CID 142695553
3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 112810322
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-methyl-4-nitrophenyl)oxamide
CID 42390086
N-(2-methyl-4-nitrophenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 24511146
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide;hydrochloride
CID 44782286
N-(4-ethylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 109029533

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide (CID 33397551) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide is COc1ccccc1N1CCN(CCC(=O)Nc2ccc([N+](=O)[O-])cc2C)CC1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is PFFGNQGYGYTDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-16-15-17(25(27)28)7-8-18(16)22-21(26)9-10-23-11-13-24(14-12-23)19-5-3-4-6-20(19)29-2/h3-8,15H,9-14H2,1-2H3,(H,22,26).
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide?
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 398.46 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 33397551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).