N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide

C18H25N3O3 — CID 2967968

IUPACN-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C18H25N3O3/c22-18(19-14-7-3-1-4-8-14)16-13-15(21(23)24)9-10-17(16)20-11-5-2-6-12-20/h9-10,13-14H,1-8,11-12H2,(H,19,22)
InChIKeyXKERFMALTBEROZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.65
Rot. Bonds4

About N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide

N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 2967968) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID2967968
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C18H25N3O3/c22-18(19-14-7-3-1-4-8-14)16-13-15(21(23)24)9-10-17(16)20-11-5-2-6-12-20/h9-10,13-14H,1-8,11-12H2,(H,19,22)
InChIKeyXKERFMALTBEROZ-UHFFFAOYSA-N
XLogP3.65
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide (CID 2967968) is N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide is O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is XKERFMALTBEROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-18(19-14-7-3-1-4-8-14)16-13-15(21(23)24)9-10-17(16)20-11-5-2-6-12-20/h9-10,13-14H,1-8,11-12H2,(H,19,22).
What are the key properties of N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide?
N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 331.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 2967968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).