4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide

C24H31N5O3 — CID 108739279

IUPAC4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H31N5O3/c1-26-13-15-28(16-14-26)22-10-7-20(17-23(22)29(31)32)24(30)25-21-8-5-19(6-9-21)18-27-11-3-2-4-12-27/h5-10,17H,2-4,11-16,18H2,1H3,(H,25,30)
InChIKeyOMSUIYIJEZTYAM-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.58
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide

4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide (PubChem CID 108739279) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
PubChem CID108739279
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H31N5O3/c1-26-13-15-28(16-14-26)22-10-7-20(17-23(22)29(31)32)24(30)25-21-8-5-19(6-9-21)18-27-11-3-2-4-12-27/h5-10,17H,2-4,11-16,18H2,1H3,(H,25,30)
InChIKeyOMSUIYIJEZTYAM-UHFFFAOYSA-N
XLogP3.58
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739278
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide
CID 23881568
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide (CID 108739279) is 4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide is CN1CCN(c2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
The InChIKey is OMSUIYIJEZTYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-26-13-15-28(16-14-26)22-10-7-20(17-23(22)29(31)32)24(30)25-21-8-5-19(6-9-21)18-27-11-3-2-4-12-27/h5-10,17H,2-4,11-16,18H2,1H3,(H,25,30).
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide?
4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide has a molecular weight of 437.54 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 108739279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).