N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide

C21H22N4O7 — CID 5164665

IUPACN-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O7/c26-12-17(22-20(27)14-1-6-18-19(11-14)32-13-31-18)21(28)24-9-7-23(8-10-24)15-2-4-16(5-3-15)25(29)30/h1-6,11,17,26H,7-10,12-13H2,(H,22,27)
InChIKeyDMJRMUYROPUHKV-UHFFFAOYSA-N
MW442.43 g/mol
LogP0.76
Rot. Bonds6

About N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 5164665) has the molecular formula C21H22N4O7 and a molecular weight of 442.43 g/mol. Its IUPAC name is N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID5164665
Molecular FormulaC21H22N4O7
Molecular Weight442.43 g/mol
Exact Mass442.15
IUPAC NameN-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O7/c26-12-17(22-20(27)14-1-6-18-19(11-14)32-13-31-18)21(28)24-9-7-23(8-10-24)15-2-4-16(5-3-15)25(29)30/h1-6,11,17,26H,7-10,12-13H2,(H,22,27)
InChIKeyDMJRMUYROPUHKV-UHFFFAOYSA-N
XLogP0.76
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 50.76
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

N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723730
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 4191749
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide
CID 6724109
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 4121954
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6416152
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 6724603
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide
CID 6723606
6,7-difluoro-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 4231331
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 5164665) is N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(NC(CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DMJRMUYROPUHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7/c26-12-17(22-20(27)14-1-6-18-19(11-14)32-13-31-18)21(28)24-9-7-23(8-10-24)15-2-4-16(5-3-15)25(29)30/h1-6,11,17,26H,7-10,12-13H2,(H,22,27).
What are the key properties of N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 442.43 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5164665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).