(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

C25H34N2O3 — CID 100555167

IUPAC(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C25H34N2O3/c1-6-13-26-25(29)22(7-2)27(16-21-10-8-9-18(3)14-21)24(28)17-30-23-15-19(4)11-12-20(23)5/h8-12,14-15,22H,6-7,13,16-17H2,1-5H3,(H,26,29)/t22-/m1/s1
InChIKeyXEMLNMKLBYVVKY-JOCHJYFZSA-N
MW410.56 g/mol
LogP4.32
Rot. Bonds10

About (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100555167) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100555167
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C25H34N2O3/c1-6-13-26-25(29)22(7-2)27(16-21-10-8-9-18(3)14-21)24(28)17-30-23-15-19(4)11-12-20(23)5/h8-12,14-15,22H,6-7,13,16-17H2,1-5H3,(H,26,29)/t22-/m1/s1
InChIKeyXEMLNMKLBYVVKY-JOCHJYFZSA-N
XLogP4.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550049
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100575652
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132613864
2-[[2-(4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132663730
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680313
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615710
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100666925
N-butyl-2-[(3-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132715907
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132660365
2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132710381
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132947939
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132713682

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100555167) is (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)ccc1C.
What is the InChIKey of (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is XEMLNMKLBYVVKY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-6-13-26-25(29)22(7-2)27(16-21-10-8-9-18(3)14-21)24(28)17-30-23-15-19(4)11-12-20(23)5/h8-12,14-15,22H,6-7,13,16-17H2,1-5H3,(H,26,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 410.56 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100555167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).