N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide

C15H21N3O4 — CID 111429688

IUPACN-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
SMILESO=C(NCCCN1CCC(O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c19-14-5-9-17(10-6-14)8-2-7-16-15(20)12-3-1-4-13(11-12)18(21)22/h1,3-4,11,14,19H,2,5-10H2,(H,16,20)
InChIKeyNDEDVTVQDCIQPC-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.17
Rot. Bonds6

About N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide

N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide (PubChem CID 111429688) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
PubChem CID111429688
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC NameN-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
SMILESO=C(NCCCN1CCC(O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c19-14-5-9-17(10-6-14)8-2-7-16-15(20)12-3-1-4-13(11-12)18(21)22/h1,3-4,11,14,19H,2,5-10H2,(H,16,20)
InChIKeyNDEDVTVQDCIQPC-UHFFFAOYSA-N
XLogP1.17
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-nitrophenyl)acetamide
CID 111463003
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19327965
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-nitrobenzamide
CID 16889762
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19293636
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
CID 114171390
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide (CID 111429688) is N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide is O=C(NCCCN1CCC(O)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide?
The InChIKey is NDEDVTVQDCIQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c19-14-5-9-17(10-6-14)8-2-7-16-15(20)12-3-1-4-13(11-12)18(21)22/h1,3-4,11,14,19H,2,5-10H2,(H,16,20).
What are the key properties of N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide?
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide has a molecular weight of 307.35 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 111429688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).