N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide

C23H27N3O3 — CID 10572649

IUPACN,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H27N3O3/c1-3-25(4-2)23(27)19-10-8-17(9-11-19)22(18-12-14-24-15-13-18)20-6-5-7-21(16-20)26(28)29/h5-11,16,24H,3-4,12-15H2,1-2H3
InChIKeyZUYCOHOWONUYTD-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.26
Rot. Bonds6

About N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide

N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide (PubChem CID 10572649) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide
PubChem CID10572649
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H27N3O3/c1-3-25(4-2)23(27)19-10-8-17(9-11-19)22(18-12-14-24-15-13-18)20-6-5-7-21(16-20)26(28)29/h5-11,16,24H,3-4,12-15H2,1-2H3
InChIKeyZUYCOHOWONUYTD-UHFFFAOYSA-N
XLogP4.26
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.26
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 N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide (CID 10572649) is N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide?
The InChIKey is ZUYCOHOWONUYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-25(4-2)23(27)19-10-8-17(9-11-19)22(18-12-14-24-15-13-18)20-6-5-7-21(16-20)26(28)29/h5-11,16,24H,3-4,12-15H2,1-2H3.
What are the key properties of N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide?
N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide has a molecular weight of 393.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylidenemethyl]benzamide is sourced from PubChem (CID 10572649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).