4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide

C20H22N4O4 — CID 3486849

IUPAC4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C20H22N4O4/c1-2-19(25)23-13-11-22(12-14-23)17-9-5-16(6-10-17)21-20(26)15-3-7-18(8-4-15)24(27)28/h3-10H,2,11-14H2,1H3,(H,21,26)
InChIKeyLFUSYDFGDZILNG-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.91
Rot. Bonds5

About 4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide

4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide (PubChem CID 3486849) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
PubChem CID3486849
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C20H22N4O4/c1-2-19(25)23-13-11-22(12-14-23)17-9-5-16(6-10-17)21-20(26)15-3-7-18(8-4-15)24(27)28/h3-10H,2,11-14H2,1H3,(H,21,26)
InChIKeyLFUSYDFGDZILNG-UHFFFAOYSA-N
XLogP2.91
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 1057903
4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050098
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17111700
propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
CID 47040005
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 17335284
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 17335340
2-chloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1252414

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide (CID 3486849) is 4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide is CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of 4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is LFUSYDFGDZILNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-2-19(25)23-13-11-22(12-14-23)17-9-5-16(6-10-17)21-20(26)15-3-7-18(8-4-15)24(27)28/h3-10H,2,11-14H2,1H3,(H,21,26).
What are the key properties of 4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 382.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 3486849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).