N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide

C22H26BrN3O3 — CID 6871728

IUPACN-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide
SMILESCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C22H26BrN3O3/c1-28-21-13-18(14-24-25-22(27)15-26-11-3-2-4-12-26)7-10-20(21)29-16-17-5-8-19(23)9-6-17/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,25,27)/b24-14+
InChIKeyBXODRGHHVMAPBA-ZVHZXABRSA-N
MW460.37 g/mol
LogP3.97
Rot. Bonds8

About N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide (PubChem CID 6871728) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide
PubChem CID6871728
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide
SMILESCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C22H26BrN3O3/c1-28-21-13-18(14-24-25-22(27)15-26-11-3-2-4-12-26)7-10-20(21)29-16-17-5-8-19(23)9-6-17/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,25,27)/b24-14+
InChIKeyBXODRGHHVMAPBA-ZVHZXABRSA-N
XLogP3.97
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide (CID 6871728) is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide is COc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide?
The InChIKey is BXODRGHHVMAPBA-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-28-21-13-18(14-24-25-22(27)15-26-11-3-2-4-12-26)7-10-20(21)29-16-17-5-8-19(23)9-6-17/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,25,27)/b24-14+.
What are the key properties of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide?
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide has a molecular weight of 460.37 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 6871728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).