2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide

C21H26N4O3 — CID 46807813

IUPAC2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
SMILESCc1cccc(CN2CCN(C(C)C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C21H26N4O3/c1-16-5-3-6-18(13-16)15-23-9-11-24(12-10-23)17(2)21(26)22-19-7-4-8-20(14-19)25(27)28/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,22,26)
InChIKeyQKAJJZZCIOCASD-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.05
Rot. Bonds6

About 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide

2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide (PubChem CID 46807813) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
PubChem CID46807813
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
SMILESCc1cccc(CN2CCN(C(C)C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C21H26N4O3/c1-16-5-3-6-18(13-16)15-23-9-11-24(12-10-23)17(2)21(26)22-19-7-4-8-20(14-19)25(27)28/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,22,26)
InChIKeyQKAJJZZCIOCASD-UHFFFAOYSA-N
XLogP3.05
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.05
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

2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
CID 55506004
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46563172
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9266285
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(3-nitrophenyl)propanamide
CID 60510193
(2R)-N-cyclopentyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266173
N-[4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanoyl]phenyl]acetamide
CID 42916797
(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116
(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266113
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-enylpropanamide
CID 34892541
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258738

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide (CID 46807813) is 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide is Cc1cccc(CN2CCN(C(C)C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide?
The InChIKey is QKAJJZZCIOCASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-16-5-3-6-18(13-16)15-23-9-11-24(12-10-23)17(2)21(26)22-19-7-4-8-20(14-19)25(27)28/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide?
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide has a molecular weight of 382.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 46807813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).