N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide

C18H18N4O5 — CID 51301743

IUPACN-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18N4O5/c23-18(19-13-5-6-16-17(11-13)27-12-26-16)21-9-7-20(8-10-21)14-3-1-2-4-15(14)22(24)25/h1-6,11H,7-10,12H2,(H,19,23)
InChIKeyAOUDPFVDTBOHDB-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.68
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide (PubChem CID 51301743) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide
PubChem CID51301743
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18N4O5/c23-18(19-13-5-6-16-17(11-13)27-12-26-16)21-9-7-20(8-10-21)14-3-1-2-4-15(14)22(24)25/h1-6,11H,7-10,12H2,(H,19,23)
InChIKeyAOUDPFVDTBOHDB-UHFFFAOYSA-N
XLogP2.68
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.68
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-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823
N-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111536
4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 55697312
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55696307
4-(3-acetylphenyl)-N-(1,3-benzodioxol-5-yl)piperazine-1-carboxamide
CID 113114155
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562
N-(1,3-benzodioxol-5-yl)-4-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 113113450
N-(1,3-benzodioxol-5-yl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335144
N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 26456696
4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide (CID 51301743) is N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is AOUDPFVDTBOHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c23-18(19-13-5-6-16-17(11-13)27-12-26-16)21-9-7-20(8-10-21)14-3-1-2-4-15(14)22(24)25/h1-6,11H,7-10,12H2,(H,19,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 370.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 51301743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).