4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide

C22H20N4O4 — CID 25337134

IUPAC4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N4O4/c23-21(27)16-8-9-19(20(14-16)26(29)30)24-10-12-25(13-11-24)22(28)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,14H,10-13H2,(H2,23,27)
InChIKeyCSWVDVSQFPOXHR-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.81
Rot. Bonds4

About 4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide

4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide (PubChem CID 25337134) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide
PubChem CID25337134
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N4O4/c23-21(27)16-8-9-19(20(14-16)26(29)30)24-10-12-25(13-11-24)22(28)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,14H,10-13H2,(H2,23,27)
InChIKeyCSWVDVSQFPOXHR-UHFFFAOYSA-N
XLogP2.81
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.81
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

[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 3604633
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930

Frequently Asked Questions

What is the IUPAC name of 4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide (CID 25337134) is 4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide is NC(=O)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is CSWVDVSQFPOXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c23-21(27)16-8-9-19(20(14-16)26(29)30)24-10-12-25(13-11-24)22(28)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,14H,10-13H2,(H2,23,27).
What are the key properties of 4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide?
4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 404.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 25337134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).