3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide

C19H27N3O3 — CID 2452549

IUPAC3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
SMILESO=C(NCC1(N2CCCCC2)CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O3/c23-18(16-8-7-9-17(14-16)22(24)25)20-15-19(10-3-1-4-11-19)21-12-5-2-6-13-21/h7-9,14H,1-6,10-13,15H2,(H,20,23)
InChIKeyLWVWSEMFENBVFP-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.51
Rot. Bonds5

About 3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide

3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide (PubChem CID 2452549) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
PubChem CID2452549
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
SMILESO=C(NCC1(N2CCCCC2)CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O3/c23-18(16-8-7-9-17(14-16)22(24)25)20-15-19(10-3-1-4-11-19)21-12-5-2-6-13-21/h7-9,14H,1-6,10-13,15H2,(H,20,23)
InChIKeyLWVWSEMFENBVFP-UHFFFAOYSA-N
XLogP3.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide?
The IUPAC name of 3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide (CID 2452549) is 3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide?
The canonical SMILES for 3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide is O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide?
The InChIKey is LWVWSEMFENBVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-18(16-8-7-9-17(14-16)22(24)25)20-15-19(10-3-1-4-11-19)21-12-5-2-6-13-21/h7-9,14H,1-6,10-13,15H2,(H,20,23).
What are the key properties of 3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide?
3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide has a molecular weight of 345.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide is sourced from PubChem (CID 2452549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).