N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide

C20H21ClN4O4 — CID 2973330

IUPACN-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H21ClN4O4/c1-2-19(26)24-10-8-23(9-11-24)18-7-6-15(21)13-17(18)22-20(27)14-4-3-5-16(12-14)25(28)29/h3-7,12-13H,2,8-11H2,1H3,(H,22,27)
InChIKeyFIKYGJNOQFBGJH-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.56
Rot. Bonds5

About N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide

N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 2973330) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide
PubChem CID2973330
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC NameN-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H21ClN4O4/c1-2-19(26)24-10-8-23(9-11-24)18-7-6-15(21)13-17(18)22-20(27)14-4-3-5-16(12-14)25(28)29/h3-7,12-13H,2,8-11H2,1H3,(H,22,27)
InChIKeyFIKYGJNOQFBGJH-UHFFFAOYSA-N
XLogP3.56
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.56
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'}

Analyze N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide (CID 2973330) is N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide is CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is FIKYGJNOQFBGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-2-19(26)24-10-8-23(9-11-24)18-7-6-15(21)13-17(18)22-20(27)14-4-3-5-16(12-14)25(28)29/h3-7,12-13H,2,8-11H2,1H3,(H,22,27).
What are the key properties of N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 416.87 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2973330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).