N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C28H32FN3O2 — CID 24661069

IUPACN-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1
InChIInChI=1S/C28H32FN3O2/c1-19(2)26(31-27(33)22-13-15-24(29)16-14-22)28(34)30-17-23-7-5-6-8-25(23)21-11-9-20(10-12-21)18-32(3)4/h5-16,19,26H,17-18H2,1-4H3,(H,30,34)(H,31,33)
InChIKeyMHZFGKIGZLRHEB-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.63
Rot. Bonds9

About N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 24661069) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID24661069
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC NameN-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1
InChIInChI=1S/C28H32FN3O2/c1-19(2)26(31-27(33)22-13-15-24(29)16-14-22)28(34)30-17-23-7-5-6-8-25(23)21-11-9-20(10-12-21)18-32(3)4/h5-16,19,26H,17-18H2,1-4H3,(H,30,34)(H,31,33)
InChIKeyMHZFGKIGZLRHEB-UHFFFAOYSA-N
XLogP4.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 24661069) is N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1.
What is the InChIKey of N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is MHZFGKIGZLRHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-19(2)26(31-27(33)22-13-15-24(29)16-14-22)28(34)30-17-23-7-5-6-8-25(23)21-11-9-20(10-12-21)18-32(3)4/h5-16,19,26H,17-18H2,1-4H3,(H,30,34)(H,31,33).
What are the key properties of N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 461.58 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 24661069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).