N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide

C21H25N5O4 — CID 55698823

IUPACN-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H25N5O4/c1-15(2)20(27)22-16-7-9-17(10-8-16)23-21(28)25-13-11-24(12-14-25)18-5-3-4-6-19(18)26(29)30/h3-10,15H,11-14H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyFSRKBCUVZVTGQM-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.54
Rot. Bonds5

About N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide

N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide (PubChem CID 55698823) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
PubChem CID55698823
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC NameN-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H25N5O4/c1-15(2)20(27)22-16-7-9-17(10-8-16)23-21(28)25-13-11-24(12-14-25)18-5-3-4-6-19(18)26(29)30/h3-10,15H,11-14H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyFSRKBCUVZVTGQM-UHFFFAOYSA-N
XLogP3.54
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 51301743
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 42998927
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-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
4-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 36911975
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 2960558
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 7346441

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide (CID 55698823) is N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide is CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is FSRKBCUVZVTGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-15(2)20(27)22-16-7-9-17(10-8-16)23-21(28)25-13-11-24(12-14-25)18-5-3-4-6-19(18)26(29)30/h3-10,15H,11-14H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide?
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 55698823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).