5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide

C22H28BrN3O — CID 100805211

IUPAC5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide
SMILESCc1cc(Br)cc(C)c1NC(=O)c1cc(N)ccc1N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C22H28BrN3O/c1-13-7-14(2)12-26(11-13)20-6-5-18(24)10-19(20)22(27)25-21-15(3)8-17(23)9-16(21)4/h5-6,8-10,13-14H,7,11-12,24H2,1-4H3,(H,25,27)/t13-,14-/m1/s1
InChIKeyAVQPOMQYUQXGJW-ZIAGYGMSSA-N
MW430.39 g/mol
LogP5.38
Rot. Bonds3

About 5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide

5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide (PubChem CID 100805211) has the molecular formula C22H28BrN3O and a molecular weight of 430.39 g/mol. Its IUPAC name is 5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide.

Molecular Properties

Compound Name5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide
PubChem CID100805211
Molecular FormulaC22H28BrN3O
Molecular Weight430.39 g/mol
Exact Mass429.14
IUPAC Name5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide
SMILESCc1cc(Br)cc(C)c1NC(=O)c1cc(N)ccc1N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C22H28BrN3O/c1-13-7-14(2)12-26(11-13)20-6-5-18(24)10-19(20)22(27)25-21-15(3)8-17(23)9-16(21)4/h5-6,8-10,13-14H,7,11-12,24H2,1-4H3,(H,25,27)/t13-,14-/m1/s1
InChIKeyAVQPOMQYUQXGJW-ZIAGYGMSSA-N
XLogP5.38
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide?
The IUPAC name of 5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide (CID 100805211) is 5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide.
What is the SMILES notation for 5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide?
The canonical SMILES for 5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide is Cc1cc(Br)cc(C)c1NC(=O)c1cc(N)ccc1N1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of 5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide?
The InChIKey is AVQPOMQYUQXGJW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H28BrN3O/c1-13-7-14(2)12-26(11-13)20-6-5-18(24)10-19(20)22(27)25-21-15(3)8-17(23)9-16(21)4/h5-6,8-10,13-14H,7,11-12,24H2,1-4H3,(H,25,27)/t13-,14-/m1/s1.
What are the key properties of 5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide?
5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide has a molecular weight of 430.39 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-bromo-2,6-dimethylphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzamide is sourced from PubChem (CID 100805211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).