N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide

C21H26BrN3O — CID 91684052

IUPACN-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide
SMILESCc1cc(N)c(NC(=O)c2ccccc2Br)cc1N1C(C)CCCC1C
InChIInChI=1S/C21H26BrN3O/c1-13-11-18(23)19(24-21(26)16-9-4-5-10-17(16)22)12-20(13)25-14(2)7-6-8-15(25)3/h4-5,9-12,14-15H,6-8,23H2,1-3H3,(H,24,26)
InChIKeyQSUCHTZQTKEHGA-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.36
Rot. Bonds3

About N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide

N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide (PubChem CID 91684052) has the molecular formula C21H26BrN3O and a molecular weight of 416.36 g/mol. Its IUPAC name is N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide
PubChem CID91684052
Molecular FormulaC21H26BrN3O
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC NameN-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide
SMILESCc1cc(N)c(NC(=O)c2ccccc2Br)cc1N1C(C)CCCC1C
InChIInChI=1S/C21H26BrN3O/c1-13-11-18(23)19(24-21(26)16-9-4-5-10-17(16)22)12-20(13)25-14(2)7-6-8-15(25)3/h4-5,9-12,14-15H,6-8,23H2,1-3H3,(H,24,26)
InChIKeyQSUCHTZQTKEHGA-UHFFFAOYSA-N
XLogP5.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide?
The IUPAC name of N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide (CID 91684052) is N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide.
What is the SMILES notation for N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide?
The canonical SMILES for N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide is Cc1cc(N)c(NC(=O)c2ccccc2Br)cc1N1C(C)CCCC1C.
What is the InChIKey of N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide?
The InChIKey is QSUCHTZQTKEHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O/c1-13-11-18(23)19(24-21(26)16-9-4-5-10-17(16)22)12-20(13)25-14(2)7-6-8-15(25)3/h4-5,9-12,14-15H,6-8,23H2,1-3H3,(H,24,26).
What are the key properties of N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide?
N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide has a molecular weight of 416.36 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(2,6-dimethylpiperidin-1-yl)-4-methylphenyl]-2-bromobenzamide is sourced from PubChem (CID 91684052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).