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

C18H19ClN4O3 — CID 26900785

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19ClN4O3/c1-21-8-10-22(11-9-21)17-7-6-13(19)12-15(17)20-18(24)14-4-2-3-5-16(14)23(25)26/h2-7,12H,8-11H2,1H3,(H,20,24)
InChIKeySJRPCXUKUQZMBF-UHFFFAOYSA-N
MW374.83 g/mol
LogP3.25
Rot. Bonds4

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

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide (PubChem CID 26900785) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
PubChem CID26900785
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19ClN4O3/c1-21-8-10-22(11-9-21)17-7-6-13(19)12-15(17)20-18(24)14-4-2-3-5-16(14)23(25)26/h2-7,12H,8-11H2,1H3,(H,20,24)
InChIKeySJRPCXUKUQZMBF-UHFFFAOYSA-N
XLogP3.25
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 53.25
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

4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 35355020
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 26900822
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide
CID 4876103
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-iodo-3-methylbenzamide
CID 38917765
4-chloro-2-[(2-nitrobenzoyl)amino]benzoic acid
CID 45436116
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 78772512
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 7346441
2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 26726075
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide (CID 26900785) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide is CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
The InChIKey is SJRPCXUKUQZMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-21-8-10-22(11-9-21)17-7-6-13(19)12-15(17)20-18(24)14-4-2-3-5-16(14)23(25)26/h2-7,12H,8-11H2,1H3,(H,20,24).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide has a molecular weight of 374.83 g/mol, XLogP of 3.25, 4 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-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 26900785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).