N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C27H31N3O3 — CID 46478671

IUPACN-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccc(C)c(Oc2ccc(CNC(=O)C(NC(=O)c3ccccc3C)C(C)C)cn2)c1
InChIInChI=1S/C27H31N3O3/c1-17(2)25(30-26(31)22-9-7-6-8-19(22)4)27(32)29-16-21-12-13-24(28-15-21)33-23-14-18(3)10-11-20(23)5/h6-15,17,25H,16H2,1-5H3,(H,29,32)(H,30,31)
InChIKeyACGGGVWGAFRRNY-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.87
Rot. Bonds8

About N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 46478671) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID46478671
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccc(C)c(Oc2ccc(CNC(=O)C(NC(=O)c3ccccc3C)C(C)C)cn2)c1
InChIInChI=1S/C27H31N3O3/c1-17(2)25(30-26(31)22-9-7-6-8-19(22)4)27(32)29-16-21-12-13-24(28-15-21)33-23-14-18(3)10-11-20(23)5/h6-15,17,25H,16H2,1-5H3,(H,29,32)(H,30,31)
InChIKeyACGGGVWGAFRRNY-UHFFFAOYSA-N
XLogP4.87
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide with MolForge

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Related Compounds

2-methyl-N-[3-methyl-1-[(3-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 134003542
methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate
CID 46559699
N-[1-[(6-methoxy-3-pyridinyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51316830
N-[1-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 134039160
4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 55713360
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 154843635
2-cyano-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-methylpropanamide
CID 60530398
N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 84952247
N-[1-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46494312
4-cyano-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2,6-difluorobenzamide
CID 71922134
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 51123369
N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51709372

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 46478671) is N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccc(C)c(Oc2ccc(CNC(=O)C(NC(=O)c3ccccc3C)C(C)C)cn2)c1.
What is the InChIKey of N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is ACGGGVWGAFRRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17(2)25(30-26(31)22-9-7-6-8-19(22)4)27(32)29-16-21-12-13-24(28-15-21)33-23-14-18(3)10-11-20(23)5/h6-15,17,25H,16H2,1-5H3,(H,29,32)(H,30,31).
What are the key properties of N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 445.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 46478671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).