2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide

C19H22N4O4 — CID 28689196

IUPAC2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H22N4O4/c1-14-3-2-4-16(11-14)27-13-19(24)21-15-5-6-17(18(12-15)23(25)26)22-9-7-20-8-10-22/h2-6,11-12,20H,7-10,13H2,1H3,(H,21,24)
InChIKeyKJYLOIMXYVZFEW-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.33
Rot. Bonds6

About 2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide

2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide (PubChem CID 28689196) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
PubChem CID28689196
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H22N4O4/c1-14-3-2-4-16(11-14)27-13-19(24)21-15-5-6-17(18(12-15)23(25)26)22-9-7-20-8-10-22/h2-6,11-12,20H,7-10,13H2,1H3,(H,21,24)
InChIKeyKJYLOIMXYVZFEW-UHFFFAOYSA-N
XLogP2.33
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
CID 28689238
2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
CID 28689240
2-(4-methylphenoxy)-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 17127189
2-(4-chloro-3-methylphenoxy)-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 17127202
2-(4-methoxyphenoxy)-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 17127200
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
2-(3-methylphenoxy)-N-(2-nitrophenyl)acetamide
CID 4531468
2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide
CID 1317603
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide
CID 4593742
N-(3-nitro-4-piperazin-1-ylphenyl)-4-phenylmethoxybenzamide
CID 28689246

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide (CID 28689196) is 2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide is Cc1cccc(OCC(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide?
The InChIKey is KJYLOIMXYVZFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-14-3-2-4-16(11-14)27-13-19(24)21-15-5-6-17(18(12-15)23(25)26)22-9-7-20-8-10-22/h2-6,11-12,20H,7-10,13H2,1H3,(H,21,24).
What are the key properties of 2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide?
2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide has a molecular weight of 370.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide is sourced from PubChem (CID 28689196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).