N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide

C23H26N6O3 — CID 90560781

IUPACN-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCn2ccnc2-c2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H26N6O3/c30-22(25-20-7-4-8-21(17-20)29(31)32)18-27-13-11-26(12-14-27)15-16-28-10-9-24-23(28)19-5-2-1-3-6-19/h1-10,17H,11-16,18H2,(H,25,30)
InChIKeyBJRJFGDYBIUTHY-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.71
Rot. Bonds8

About N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide

N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide (PubChem CID 90560781) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
PubChem CID90560781
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC NameN-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCn2ccnc2-c2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H26N6O3/c30-22(25-20-7-4-8-21(17-20)29(31)32)18-27-13-11-26(12-14-27)15-16-28-10-9-24-23(28)19-5-2-1-3-6-19/h1-10,17H,11-16,18H2,(H,25,30)
InChIKeyBJRJFGDYBIUTHY-UHFFFAOYSA-N
XLogP2.71
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]-N-pyridin-3-ylacetamide
CID 90560854
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
N-(4-fluorophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
CID 90560761
N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542989
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
methyl 2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetate
CID 90560846
N-(3-fluorophenyl)-2-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90494417
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 10406576
N-(3-nitrophenyl)-2-(4-pyridin-2-yloxypiperidin-1-yl)acetamide
CID 44781283
1-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90560576

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide (CID 90560781) is N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide is O=C(CN1CCN(CCn2ccnc2-c2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide?
The InChIKey is BJRJFGDYBIUTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c30-22(25-20-7-4-8-21(17-20)29(31)32)18-27-13-11-26(12-14-27)15-16-28-10-9-24-23(28)19-5-2-1-3-6-19/h1-10,17H,11-16,18H2,(H,25,30).
What are the key properties of N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide?
N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide has a molecular weight of 434.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 90560781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).