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

C18H19N5O6 — CID 28689240

IUPAC2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N5O6/c24-18(12-29-17-4-2-1-3-15(17)22(25)26)20-13-5-6-14(16(11-13)23(27)28)21-9-7-19-8-10-21/h1-6,11,19H,7-10,12H2,(H,20,24)
InChIKeyCRGQMTIDIJWLMZ-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.93
Rot. Bonds7

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

2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide (PubChem CID 28689240) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
PubChem CID28689240
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC Name2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N5O6/c24-18(12-29-17-4-2-1-3-15(17)22(25)26)20-13-5-6-14(16(11-13)23(27)28)21-9-7-19-8-10-21/h1-6,11,19H,7-10,12H2,(H,20,24)
InChIKeyCRGQMTIDIJWLMZ-UHFFFAOYSA-N
XLogP1.93
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
CID 28689196
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(2-nitrophenoxy)acetamide
CID 1123640
2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689148
N-(3-nitro-4-piperazin-1-ylphenyl)-4-phenylmethoxybenzamide
CID 28689246
N-(3,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500616
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
N-(3,5-difluorophenyl)-2-(2-nitrophenoxy)acetamide
CID 41161775
N-(3,4-dipropoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7924135
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
2-(4-methylphenoxy)-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 17127189
2-(4-methoxyphenoxy)-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 17127200

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide?
The IUPAC name of 2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide (CID 28689240) is 2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide?
The InChIKey is CRGQMTIDIJWLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O6/c24-18(12-29-17-4-2-1-3-15(17)22(25)26)20-13-5-6-14(16(11-13)23(27)28)21-9-7-19-8-10-21/h1-6,11,19H,7-10,12H2,(H,20,24).
What are the key properties of 2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide?
2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide has a molecular weight of 401.38 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide is sourced from PubChem (CID 28689240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).