N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide

C18H20N4O4 — CID 46652921

IUPACN-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCCN(c2ccc(C(=O)Nc3ncccc3O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H20N4O4/c1-12-4-3-9-21(11-12)14-7-6-13(10-15(14)22(25)26)18(24)20-17-16(23)5-2-8-19-17/h2,5-8,10,12,23H,3-4,9,11H2,1H3,(H,19,20,24)
InChIKeyGODMPEMJHXGKHJ-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.18
Rot. Bonds4

About N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide

N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 46652921) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID46652921
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC NameN-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCCN(c2ccc(C(=O)Nc3ncccc3O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H20N4O4/c1-12-4-3-9-21(11-12)14-7-6-13(10-15(14)22(25)26)18(24)20-17-16(23)5-2-8-19-17/h2,5-8,10,12,23H,3-4,9,11H2,1H3,(H,19,20,24)
InChIKeyGODMPEMJHXGKHJ-UHFFFAOYSA-N
XLogP3.18
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
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

N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 8919608
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 7900719
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551443

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide (CID 46652921) is N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCCN(c2ccc(C(=O)Nc3ncccc3O)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is GODMPEMJHXGKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-12-4-3-9-21(11-12)14-7-6-13(10-15(14)22(25)26)18(24)20-17-16(23)5-2-8-19-17/h2,5-8,10,12,23H,3-4,9,11H2,1H3,(H,19,20,24).
What are the key properties of N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 356.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 46652921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).