3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide

C17H16Cl2N4O3 — CID 28689107

IUPAC3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O3/c18-13-3-1-11(9-14(13)19)17(24)21-12-2-4-15(16(10-12)23(25)26)22-7-5-20-6-8-22/h1-4,9-10,20H,5-8H2,(H,21,24)
InChIKeyDTGXUEAMZXHEIB-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.56
Rot. Bonds4

About 3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide

3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide (PubChem CID 28689107) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is 3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
PubChem CID28689107
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O3/c18-13-3-1-11(9-14(13)19)17(24)21-12-2-4-15(16(10-12)23(25)26)22-7-5-20-6-8-22/h1-4,9-10,20H,5-8H2,(H,21,24)
InChIKeyDTGXUEAMZXHEIB-UHFFFAOYSA-N
XLogP3.56
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689132
N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide
CID 28689186
4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
N-(3-nitro-4-piperazin-1-ylphenyl)-4-phenylmethoxybenzamide
CID 28689246
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689148
3,5-dichloro-4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127080
2-chloro-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127061
N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117691
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
The IUPAC name of 3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide (CID 28689107) is 3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide.
What is the SMILES notation for 3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
The canonical SMILES for 3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide is O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
The InChIKey is DTGXUEAMZXHEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3/c18-13-3-1-11(9-14(13)19)17(24)21-12-2-4-15(16(10-12)23(25)26)22-7-5-20-6-8-22/h1-4,9-10,20H,5-8H2,(H,21,24).
What are the key properties of 3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide has a molecular weight of 395.25 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide is sourced from PubChem (CID 28689107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).