N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide

C19H28BrN3O2 — CID 123382249

IUPACN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide
SMILESCOC1CCN(C(=O)N=C(N)C(C)(c2ccc(Br)cc2)C(C)C)CC1
InChIInChI=1S/C19H28BrN3O2/c1-13(2)19(3,14-5-7-15(20)8-6-14)17(21)22-18(24)23-11-9-16(25-4)10-12-23/h5-8,13,16H,9-12H2,1-4H3,(H2,21,22,24)
InChIKeyOSPRTKAGVSRKFY-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.95
Rot. Bonds4

About N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide

N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide (PubChem CID 123382249) has the molecular formula C19H28BrN3O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide
PubChem CID123382249
Molecular FormulaC19H28BrN3O2
Molecular Weight410.36 g/mol
Exact Mass409.14
IUPAC NameN-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide
SMILESCOC1CCN(C(=O)N=C(N)C(C)(c2ccc(Br)cc2)C(C)C)CC1
InChIInChI=1S/C19H28BrN3O2/c1-13(2)19(3,14-5-7-15(20)8-6-14)17(21)22-18(24)23-11-9-16(25-4)10-12-23/h5-8,13,16H,9-12H2,1-4H3,(H2,21,22,24)
InChIKeyOSPRTKAGVSRKFY-UHFFFAOYSA-N
XLogP3.95
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide 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-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide?
The IUPAC name of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide (CID 123382249) is N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide.
What is the SMILES notation for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide?
The canonical SMILES for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide is COC1CCN(C(=O)N=C(N)C(C)(c2ccc(Br)cc2)C(C)C)CC1.
What is the InChIKey of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide?
The InChIKey is OSPRTKAGVSRKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O2/c1-13(2)19(3,14-5-7-15(20)8-6-14)17(21)22-18(24)23-11-9-16(25-4)10-12-23/h5-8,13,16H,9-12H2,1-4H3,(H2,21,22,24).
What are the key properties of N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide?
N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-4-methoxypiperidine-1-carboxamide is sourced from PubChem (CID 123382249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).