4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide

C20H21ClN4O4 — CID 3499855

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21ClN4O4/c21-15-2-1-3-18(14-15)23-10-12-24(13-11-23)20(27)9-8-19(26)22-16-4-6-17(7-5-16)25(28)29/h1-7,14H,8-13H2,(H,22,26)
InChIKeyFFTSQMDXNGGWIE-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.32
Rot. Bonds6

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide

4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide (PubChem CID 3499855) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide
PubChem CID3499855
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21ClN4O4/c21-15-2-1-3-18(14-15)23-10-12-24(13-11-23)20(27)9-8-19(26)22-16-4-6-17(7-5-16)25(28)29/h1-7,14H,8-13H2,(H,22,26)
InChIKeyFFTSQMDXNGGWIE-UHFFFAOYSA-N
XLogP3.32
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.32
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-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8530335
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 42997762
4-(3-hydroxyphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78819250
N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 33473802
4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide
CID 7378463
4-(3-chlorophenyl)-N-[2-(4-hydroxyanilino)-2-oxoethyl]piperazine-1-carboxamide
CID 56761744
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]propanamide
CID 112984512
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22198786
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 1400831
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethanone
CID 1305905

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide (CID 3499855) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide is O=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide?
The InChIKey is FFTSQMDXNGGWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c21-15-2-1-3-18(14-15)23-10-12-24(13-11-23)20(27)9-8-19(26)22-16-4-6-17(7-5-16)25(28)29/h1-7,14H,8-13H2,(H,22,26).
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide?
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide has a molecular weight of 416.87 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide is sourced from PubChem (CID 3499855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).