3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide

C15H20BrN3O — CID 872347

IUPAC3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide
SMILESCCCN1CCC(=NNC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrN3O/c1-2-8-19-9-6-14(7-10-19)17-18-15(20)12-4-3-5-13(16)11-12/h3-5,11H,2,6-10H2,1H3,(H,18,20)
InChIKeyMDBDVMIDZIEHAL-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.04
Rot. Bonds4

About 3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide

3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide (PubChem CID 872347) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide
PubChem CID872347
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide
SMILESCCCN1CCC(=NNC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrN3O/c1-2-8-19-9-6-14(7-10-19)17-18-15(20)12-4-3-5-13(16)11-12/h3-5,11H,2,6-10H2,1H3,(H,18,20)
InChIKeyMDBDVMIDZIEHAL-UHFFFAOYSA-N
XLogP3.04
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide?
The IUPAC name of 3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide (CID 872347) is 3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide.
What is the SMILES notation for 3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide?
The canonical SMILES for 3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide is CCCN1CCC(=NNC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide?
The InChIKey is MDBDVMIDZIEHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-2-8-19-9-6-14(7-10-19)17-18-15(20)12-4-3-5-13(16)11-12/h3-5,11H,2,6-10H2,1H3,(H,18,20).
What are the key properties of 3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide?
3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide has a molecular weight of 338.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-propylpiperidin-4-ylidene)amino]benzamide is sourced from PubChem (CID 872347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).