N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide

C23H31N3O3 — CID 7921292

IUPACN-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H31N3O3/c27-22(24-15-23-12-16-8-17(13-23)10-18(9-16)14-23)19-4-5-20(21(11-19)26(28)29)25-6-2-1-3-7-25/h4-5,11,16-18H,1-3,6-10,12-15H2,(H,24,27)
InChIKeyHVKAKPUHOWORGA-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.53
Rot. Bonds5

About N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide

N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 7921292) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID7921292
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H31N3O3/c27-22(24-15-23-12-16-8-17(13-23)10-18(9-16)14-23)19-4-5-20(21(11-19)26(28)29)25-6-2-1-3-7-25/h4-5,11,16-18H,1-3,6-10,12-15H2,(H,24,27)
InChIKeyHVKAKPUHOWORGA-UHFFFAOYSA-N
XLogP4.53
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7319840
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[(3-hydroxyoxolan-3-yl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 71909801
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide (CID 7921292) is N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is HVKAKPUHOWORGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-22(24-15-23-12-16-8-17(13-23)10-18(9-16)14-23)19-4-5-20(21(11-19)26(28)29)25-6-2-1-3-7-25/h4-5,11,16-18H,1-3,6-10,12-15H2,(H,24,27).
What are the key properties of N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide?
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 397.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 7921292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).