4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide

C22H25N5O4 — CID 133307626

IUPAC4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(c3ccc([N+](=O)[O-])c(C(=O)N4CCCC4)c3)CC2)cc1
InChIInChI=1S/C22H25N5O4/c23-21(28)16-3-5-17(6-4-16)24-11-13-25(14-12-24)18-7-8-20(27(30)31)19(15-18)22(29)26-9-1-2-10-26/h3-8,15H,1-2,9-14H2,(H2,23,28)
InChIKeyKVXZGUVWEUZLCY-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.26
Rot. Bonds5

About 4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide

4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide (PubChem CID 133307626) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
PubChem CID133307626
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(c3ccc([N+](=O)[O-])c(C(=O)N4CCCC4)c3)CC2)cc1
InChIInChI=1S/C22H25N5O4/c23-21(28)16-3-5-17(6-4-16)24-11-13-25(14-12-24)18-7-8-20(27(30)31)19(15-18)22(29)26-9-1-2-10-26/h3-8,15H,1-2,9-14H2,(H2,23,28)
InChIKeyKVXZGUVWEUZLCY-UHFFFAOYSA-N
XLogP2.26
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
2-nitro-5-thiomorpholin-4-ylbenzamide
CID 150818863
[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55882469
[5-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334775
5-(4-cyclopropylpiperazin-1-yl)-2-nitrobenzamide
CID 151253767
1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate
CID 7062297
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide?
The IUPAC name of 4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide (CID 133307626) is 4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide?
The canonical SMILES for 4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(c3ccc([N+](=O)[O-])c(C(=O)N4CCCC4)c3)CC2)cc1.
What is the InChIKey of 4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide?
The InChIKey is KVXZGUVWEUZLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c23-21(28)16-3-5-17(6-4-16)24-11-13-25(14-12-24)18-7-8-20(27(30)31)19(15-18)22(29)26-9-1-2-10-26/h3-8,15H,1-2,9-14H2,(H2,23,28).
What are the key properties of 4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide?
4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide has a molecular weight of 423.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 133307626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).