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

C18H18Cl2N4O3 — CID 35355020

IUPAC4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18Cl2N4O3/c1-22-6-8-23(9-7-22)16-5-3-12(19)10-15(16)21-18(25)14-4-2-13(20)11-17(14)24(26)27/h2-5,10-11H,6-9H2,1H3,(H,21,25)
InChIKeyWTVFNCCSKHDNAK-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.91
Rot. Bonds4

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

4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide (PubChem CID 35355020) has the molecular formula C18H18Cl2N4O3 and a molecular weight of 409.27 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
PubChem CID35355020
Molecular FormulaC18H18Cl2N4O3
Molecular Weight409.27 g/mol
Exact Mass408.08
IUPAC Name4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18Cl2N4O3/c1-22-6-8-23(9-7-22)16-5-3-12(19)10-15(16)21-18(25)14-4-2-13(20)11-17(14)24(26)27/h2-5,10-11H,6-9H2,1H3,(H,21,25)
InChIKeyWTVFNCCSKHDNAK-UHFFFAOYSA-N
XLogP3.91
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.91
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

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 78772512
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 26900822
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide
CID 4876103
4-chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide
CID 3863304
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodo-3-methylbenzamide
CID 38917765
2-chloro-N-(5-chloro-2-piperidin-1-ylphenyl)-4-nitrobenzamide
CID 7922555
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide
CID 71719508
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 18084207
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide (CID 35355020) is 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide is CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
The InChIKey is WTVFNCCSKHDNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3/c1-22-6-8-23(9-7-22)16-5-3-12(19)10-15(16)21-18(25)14-4-2-13(20)11-17(14)24(26)27/h2-5,10-11H,6-9H2,1H3,(H,21,25).
What are the key properties of 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide has a molecular weight of 409.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 35355020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).