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

C18H18Cl2N4O3 — CID 2981763

IUPAC2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2Cl)CC1
InChIInChI=1S/C18H18Cl2N4O3/c1-22-6-8-23(9-7-22)17-5-2-12(10-16(17)20)21-18(25)14-4-3-13(24(26)27)11-15(14)19/h2-5,10-11H,6-9H2,1H3,(H,21,25)
InChIKeyRGGJOKYKEFGQMP-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.91
Rot. Bonds4

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

2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide (PubChem CID 2981763) has the molecular formula C18H18Cl2N4O3 and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
PubChem CID2981763
Molecular FormulaC18H18Cl2N4O3
Molecular Weight409.27 g/mol
Exact Mass408.08
IUPAC Name2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2Cl)CC1
InChIInChI=1S/C18H18Cl2N4O3/c1-22-6-8-23(9-7-22)17-5-2-12(10-16(17)20)21-18(25)14-4-3-13(24(26)27)11-15(14)19/h2-5,10-11H,6-9H2,1H3,(H,21,25)
InChIKeyRGGJOKYKEFGQMP-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': '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
2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide
CID 71719508
2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide
CID 41077615
2-chloro-N-(5-chloro-2-piperidin-1-ylphenyl)-4-nitrobenzamide
CID 7922555
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
2-chloro-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 7686600
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 2943337
2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 5188080
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide (CID 2981763) is 2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide is CN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
The InChIKey is RGGJOKYKEFGQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3/c1-22-6-8-23(9-7-22)17-5-2-12(10-16(17)20)21-18(25)14-4-3-13(24(26)27)11-15(14)19/h2-5,10-11H,6-9H2,1H3,(H,21,25).
What are the key properties of 2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-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 2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 2981763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).