N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide

C23H32N4O3 — CID 152955628

IUPACN-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(N2CCNCC2)c1C[N+](=O)[O-]
InChIInChI=1S/C23H32N4O3/c28-22(25-15-23-11-16-8-17(12-23)10-18(9-16)13-23)19-2-1-3-21(20(19)14-27(29)30)26-6-4-24-5-7-26/h1-3,16-18,24H,4-15H2,(H,25,28)
InChIKeyBPUHXOSRKIPLCL-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.82
Rot. Bonds6

About N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide

N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide (PubChem CID 152955628) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide
PubChem CID152955628
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(N2CCNCC2)c1C[N+](=O)[O-]
InChIInChI=1S/C23H32N4O3/c28-22(25-15-23-11-16-8-17(12-23)10-18(9-16)13-23)19-2-1-3-21(20(19)14-27(29)30)26-6-4-24-5-7-26/h1-3,16-18,24H,4-15H2,(H,25,28)
InChIKeyBPUHXOSRKIPLCL-UHFFFAOYSA-N
XLogP2.82
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.82
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide (CID 152955628) is N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(N2CCNCC2)c1C[N+](=O)[O-].
What is the InChIKey of N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide?
The InChIKey is BPUHXOSRKIPLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c28-22(25-15-23-11-16-8-17(12-23)10-18(9-16)13-23)19-2-1-3-21(20(19)14-27(29)30)26-6-4-24-5-7-26/h1-3,16-18,24H,4-15H2,(H,25,28).
What are the key properties of N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide?
N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide is sourced from PubChem (CID 152955628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).