N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C25H33ClN2O3 — CID 132715392

IUPACN-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H33ClN2O3/c1-7-19(5)27-25(30)20(6)28(14-21-11-9-8-10-16(21)2)23(29)15-31-22-12-17(3)24(26)18(4)13-22/h8-13,19-20H,7,14-15H2,1-6H3,(H,27,30)
InChIKeyXJYRIHSOWFHXKL-UHFFFAOYSA-N
MW445.00 g/mol
LogP4.98
Rot. Bonds9

About N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 132715392) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID132715392
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC NameN-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H33ClN2O3/c1-7-19(5)27-25(30)20(6)28(14-21-11-9-8-10-16(21)2)23(29)15-31-22-12-17(3)24(26)18(4)13-22/h8-13,19-20H,7,14-15H2,1-6H3,(H,27,30)
InChIKeyXJYRIHSOWFHXKL-UHFFFAOYSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100521089
N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132947101
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100531719
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132669141
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132673328
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100530026
N-butan-2-yl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132707003
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100529981
N-butan-2-yl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132707007
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573120
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 100530092
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100619503

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 132715392) is N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is XJYRIHSOWFHXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-7-19(5)27-25(30)20(6)28(14-21-11-9-8-10-16(21)2)23(29)15-31-22-12-17(3)24(26)18(4)13-22/h8-13,19-20H,7,14-15H2,1-6H3,(H,27,30).
What are the key properties of N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 445.00 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132715392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).