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

C20H23ClN4O3 — CID 46518147

IUPAC3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
SMILESO=C(CCN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClN4O3/c21-17-7-5-16(6-8-17)15-24-13-11-23(12-14-24)10-9-20(26)22-18-3-1-2-4-19(18)25(27)28/h1-8H,9-15H2,(H,22,26)
InChIKeyNRCDCBSVEACDFQ-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.39
Rot. Bonds7

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

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide (PubChem CID 46518147) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
PubChem CID46518147
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
SMILESO=C(CCN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClN4O3/c21-17-7-5-16(6-8-17)15-24-13-11-23(12-14-24)10-9-20(26)22-18-3-1-2-4-19(18)25(27)28/h1-8H,9-15H2,(H,22,26)
InChIKeyNRCDCBSVEACDFQ-UHFFFAOYSA-N
XLogP3.39
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.39
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-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 24589190
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 22194967
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 1342605
N-(2-aminophenyl)-3-(4-benzylpiperazin-1-yl)propanamide
CID 113220983
2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide
CID 44902603
(4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 7104104
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
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide (CID 46518147) is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide is O=C(CCN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide?
The InChIKey is NRCDCBSVEACDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-17-7-5-16(6-8-17)15-24-13-11-23(12-14-24)10-9-20(26)22-18-3-1-2-4-19(18)25(27)28/h1-8H,9-15H2,(H,22,26).
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide?
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide has a molecular weight of 402.88 g/mol, XLogP of 3.39, 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-nitrophenyl)propanamide is sourced from PubChem (CID 46518147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).