2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C25H33ClN2O3 — CID 132673332

IUPAC2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H33ClN2O3/c1-7-22(25(30)27-16(2)3)28(14-20-10-8-17(4)9-11-20)23(29)15-31-21-12-18(5)24(26)19(6)13-21/h8-13,16,22H,7,14-15H2,1-6H3,(H,27,30)
InChIKeyLTWAPJSBGRCHHR-UHFFFAOYSA-N
MW445.00 g/mol
LogP4.98
Rot. Bonds9

About 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132673332) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132673332
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H33ClN2O3/c1-7-22(25(30)27-16(2)3)28(14-20-10-8-17(4)9-11-20)23(29)15-31-21-12-18(5)24(26)19(6)13-21/h8-13,16,22H,7,14-15H2,1-6H3,(H,27,30)
InChIKeyLTWAPJSBGRCHHR-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

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676609
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561949
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132617427
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705140
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705154
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132673328
(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649634
2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132660540
(2R)-2-[benzyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100733683
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132679367
2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 132665365
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132986036

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132673332) is 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is LTWAPJSBGRCHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-7-22(25(30)27-16(2)3)28(14-20-10-8-17(4)9-11-20)23(29)15-31-21-12-18(5)24(26)19(6)13-21/h8-13,16,22H,7,14-15H2,1-6H3,(H,27,30).
What are the key properties of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide 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 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132673332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).