N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide

C16H23N3O4 — CID 111112812

IUPACN-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
SMILESCC1CCN(CC(O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O4/c1-12-5-7-18(8-6-12)11-15(20)10-17-16(21)13-3-2-4-14(9-13)19(22)23/h2-4,9,12,15,20H,5-8,10-11H2,1H3,(H,17,21)
InChIKeyNRJIMNMEDVDLAV-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.42
Rot. Bonds6

About N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide

N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide (PubChem CID 111112812) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
PubChem CID111112812
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
SMILESCC1CCN(CC(O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O4/c1-12-5-7-18(8-6-12)11-15(20)10-17-16(21)13-3-2-4-14(9-13)19(22)23/h2-4,9,12,15,20H,5-8,10-11H2,1H3,(H,17,21)
InChIKeyNRJIMNMEDVDLAV-UHFFFAOYSA-N
XLogP1.42
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
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'}

Analyze N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide 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

N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-propoxybenzamide
CID 111112837
4-acetyl-N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 111422376
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methylbenzamide
CID 111112795
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6-methylpyridine-2-carboxamide
CID 111112729
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-pyrazol-1-ylbenzamide
CID 111112821
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-nitrobenzamide
CID 888968
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]thiophene-2-carboxamide
CID 111112713
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111429688

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide?
The IUPAC name of N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide (CID 111112812) is N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide is CC1CCN(CC(O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide?
The InChIKey is NRJIMNMEDVDLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12-5-7-18(8-6-12)11-15(20)10-17-16(21)13-3-2-4-14(9-13)19(22)23/h2-4,9,12,15,20H,5-8,10-11H2,1H3,(H,17,21).
What are the key properties of N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide?
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide has a molecular weight of 321.38 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 111112812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).