3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide

C20H24N4O3 — CID 14762588

IUPAC3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O3/c25-20(21-18-8-4-5-9-19(18)24(26)27)10-11-22-12-14-23(15-13-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,21,25)
InChIKeyLUKLOWUCWSGLSN-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.74
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide

3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide (PubChem CID 14762588) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
PubChem CID14762588
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O3/c25-20(21-18-8-4-5-9-19(18)24(26)27)10-11-22-12-14-23(15-13-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,21,25)
InChIKeyLUKLOWUCWSGLSN-UHFFFAOYSA-N
XLogP2.74
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
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

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 46518147
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 1342605
2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide
CID 44902603
N-(2-aminophenyl)-3-(4-benzylpiperazin-1-yl)propanamide
CID 113220983
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 22194967
3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 46518188
N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
CID 112810361
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 55626282

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide (CID 14762588) is 3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide is O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide?
The InChIKey is LUKLOWUCWSGLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-20(21-18-8-4-5-9-19(18)24(26)27)10-11-22-12-14-23(15-13-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,21,25).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide?
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide has a molecular weight of 368.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 14762588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).