N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide

C23H30N6O3 — CID 133279606

IUPACN-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCCC(CN3CCN(c4ccccn4)CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H30N6O3/c1-24-23(30)19-7-8-20(21(15-19)29(31)32)28-10-4-5-18(17-28)16-26-11-13-27(14-12-26)22-6-2-3-9-25-22/h2-3,6-9,15,18H,4-5,10-14,16-17H2,1H3,(H,24,30)
InChIKeyNTMKBJGCWCPKOH-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.39
Rot. Bonds6

About N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide

N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide (PubChem CID 133279606) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide
PubChem CID133279606
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC NameN-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCCC(CN3CCN(c4ccccn4)CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H30N6O3/c1-24-23(30)19-7-8-20(21(15-19)29(31)32)28-10-4-5-18(17-28)16-26-11-13-27(14-12-26)22-6-2-3-9-25-22/h2-3,6-9,15,18H,4-5,10-14,16-17H2,1H3,(H,24,30)
InChIKeyNTMKBJGCWCPKOH-UHFFFAOYSA-N
XLogP2.39
TPSA94.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 15996919
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501
(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone
CID 15997347
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
methyl 6-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxylate
CID 133279613
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
methyl 2-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]acetate
CID 124721465
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 133355778

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide (CID 133279606) is N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide is CNC(=O)c1ccc(N2CCCC(CN3CCN(c4ccccn4)CC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide?
The InChIKey is NTMKBJGCWCPKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-24-23(30)19-7-8-20(21(15-19)29(31)32)28-10-4-5-18(17-28)16-26-11-13-27(14-12-26)22-6-2-3-9-25-22/h2-3,6-9,15,18H,4-5,10-14,16-17H2,1H3,(H,24,30).
What are the key properties of N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide?
N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide has a molecular weight of 438.53 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 133279606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).