2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide

C53H54BrN7O2 — CID 87554170

IUPAC2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(Br)cc(C(C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1.Cc1cc(C(C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)cc(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C31H33N5O.C22H21BrN2O/c1-22-18-27(21-29(19-22)35-14-16-36(17-15-35)30-6-4-5-12-33-30)24(3)31(37)34-28-9-7-25(8-10-28)26-11-13-32-23(2)20-26;1-14-10-19(13-20(23)11-14)16(3)22(26)25-21-6-4-17(5-7-21)18-8-9-24-15(2)12-18/h4-13,18-21,24H,14-17H2,1-3H3,(H,34,37);4-13,16H,1-3H3,(H,25,26)
InChIKeyBITOHXYELOLTDF-UHFFFAOYSA-N
MW900.97 g/mol
LogP11.70
Rot. Bonds10

About 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide

2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide (PubChem CID 87554170) has the molecular formula C53H54BrN7O2 and a molecular weight of 900.97 g/mol. Its IUPAC name is 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide
PubChem CID87554170
Molecular FormulaC53H54BrN7O2
Molecular Weight900.97 g/mol
Exact Mass899.35
IUPAC Name2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(Br)cc(C(C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1.Cc1cc(C(C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)cc(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C31H33N5O.C22H21BrN2O/c1-22-18-27(21-29(19-22)35-14-16-36(17-15-35)30-6-4-5-12-33-30)24(3)31(37)34-28-9-7-25(8-10-28)26-11-13-32-23(2)20-26;1-14-10-19(13-20(23)11-14)16(3)22(26)25-21-6-4-17(5-7-21)18-8-9-24-15(2)12-18/h4-13,18-21,24H,14-17H2,1-3H3,(H,34,37);4-13,16H,1-3H3,(H,25,26)
InChIKeyBITOHXYELOLTDF-UHFFFAOYSA-N
XLogP11.70
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.97
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide (CID 87554170) is 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide is Cc1cc(Br)cc(C(C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)c1.Cc1cc(C(C)C(=O)Nc2ccc(-c3ccnc(C)c3)cc2)cc(N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is BITOHXYELOLTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O.C22H21BrN2O/c1-22-18-27(21-29(19-22)35-14-16-36(17-15-35)30-6-4-5-12-33-30)24(3)31(37)34-28-9-7-25(8-10-28)26-11-13-32-23(2)20-26;1-14-10-19(13-20(23)11-14)16(3)22(26)25-21-6-4-17(5-7-21)18-8-9-24-15(2)12-18/h4-13,18-21,24H,14-17H2,1-3H3,(H,34,37);4-13,16H,1-3H3,(H,25,26).
What are the key properties of 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide?
2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 900.97 g/mol, XLogP of 11.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide;N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 87554170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).