2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide

C37H49BrN6O2 — CID 166996926

IUPAC2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCC1CCN(CC(=O)NC(C)C(C)(C)C)CC1)c1ccc(-n2ccnc2)c(Br)c1
InChIInChI=1S/C37H49BrN6O2/c1-25-10-11-30(36-26(2)41-46-27(36)3)21-34(25)44(31-12-13-33(32(38)22-31)43-20-16-39-24-43)17-8-9-29-14-18-42(19-15-29)23-35(45)40-28(4)37(5,6)7/h10-13,16,20-22,24,28-29H,8-9,14-15,17-19,23H2,1-7H3,(H,40,45)
InChIKeyVVJCVYVZAWFJSE-UHFFFAOYSA-N
MW689.74 g/mol
LogP8.40
Rot. Bonds11

About 2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide

2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide (PubChem CID 166996926) has the molecular formula C37H49BrN6O2 and a molecular weight of 689.74 g/mol. Its IUPAC name is 2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide
PubChem CID166996926
Molecular FormulaC37H49BrN6O2
Molecular Weight689.74 g/mol
Exact Mass688.31
IUPAC Name2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CCCC1CCN(CC(=O)NC(C)C(C)(C)C)CC1)c1ccc(-n2ccnc2)c(Br)c1
InChIInChI=1S/C37H49BrN6O2/c1-25-10-11-30(36-26(2)41-46-27(36)3)21-34(25)44(31-12-13-33(32(38)22-31)43-20-16-39-24-43)17-8-9-29-14-18-42(19-15-29)23-35(45)40-28(4)37(5,6)7/h10-13,16,20-22,24,28-29H,8-9,14-15,17-19,23H2,1-7H3,(H,40,45)
InChIKeyVVJCVYVZAWFJSE-UHFFFAOYSA-N
XLogP8.40
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide?
The IUPAC name of 2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide (CID 166996926) is 2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide?
The canonical SMILES for 2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide is Cc1ccc(-c2c(C)noc2C)cc1N(CCCC1CCN(CC(=O)NC(C)C(C)(C)C)CC1)c1ccc(-n2ccnc2)c(Br)c1.
What is the InChIKey of 2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide?
The InChIKey is VVJCVYVZAWFJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49BrN6O2/c1-25-10-11-30(36-26(2)41-46-27(36)3)21-34(25)44(31-12-13-33(32(38)22-31)43-20-16-39-24-43)17-8-9-29-14-18-42(19-15-29)23-35(45)40-28(4)37(5,6)7/h10-13,16,20-22,24,28-29H,8-9,14-15,17-19,23H2,1-7H3,(H,40,45).
What are the key properties of 2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide?
2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide has a molecular weight of 689.74 g/mol, XLogP of 8.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)propyl]piperidin-1-yl]-N-(3,3-dimethylbutan-2-yl)acetamide is sourced from PubChem (CID 166996926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).