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

C21H25ClN4O3 — CID 46518150

IUPAC3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)CCN2CCN(Cc3ccc(Cl)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H25ClN4O3/c1-16-19(3-2-4-20(16)26(28)29)23-21(27)9-10-24-11-13-25(14-12-24)15-17-5-7-18(22)8-6-17/h2-8H,9-15H2,1H3,(H,23,27)
InChIKeyGUWCUJVNTNWNLA-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.70
Rot. Bonds7

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

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 46518150) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID46518150
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)CCN2CCN(Cc3ccc(Cl)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H25ClN4O3/c1-16-19(3-2-4-20(16)26(28)29)23-21(27)9-10-24-11-13-25(14-12-24)15-17-5-7-18(22)8-6-17/h2-8H,9-15H2,1H3,(H,23,27)
InChIKeyGUWCUJVNTNWNLA-UHFFFAOYSA-N
XLogP3.70
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.70
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-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 33402077
3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 38752016
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 24615917
3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 112810324
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 24589190
1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924792
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817
3-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 2547725
N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 46564093

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide (CID 46518150) is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide is Cc1c(NC(=O)CCN2CCN(Cc3ccc(Cl)cc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is GUWCUJVNTNWNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-16-19(3-2-4-20(16)26(28)29)23-21(27)9-10-24-11-13-25(14-12-24)15-17-5-7-18(22)8-6-17/h2-8H,9-15H2,1H3,(H,23,27).
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 416.91 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 46518150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).