(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

C25H34N2O3 — CID 100549736

IUPAC(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C25H34N2O3/c1-6-14-26-25(29)22(7-2)27(16-21-11-9-8-10-19(21)4)24(28)17-30-23-13-12-18(3)15-20(23)5/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,26,29)/t22-/m1/s1
InChIKeyIFRUOQDSRPYALP-JOCHJYFZSA-N
MW410.56 g/mol
LogP4.32
Rot. Bonds10

About (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100549736) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100549736
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C25H34N2O3/c1-6-14-26-25(29)22(7-2)27(16-21-11-9-8-10-19(21)4)24(28)17-30-23-13-12-18(3)15-20(23)5/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,26,29)/t22-/m1/s1
InChIKeyIFRUOQDSRPYALP-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

(2R)-2-[[2-(2-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100543275
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132660365
(2R)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549597
(2S)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549604
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]butanamide
CID 132715453
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100589584
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549725
N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132707079
2-[(2-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 132657546
(2S)-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550049
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615710
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657434

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100549736) is (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(C)cc1C.
What is the InChIKey of (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is IFRUOQDSRPYALP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-6-14-26-25(29)22(7-2)27(16-21-11-9-8-10-19(21)4)24(28)17-30-23-13-12-18(3)15-20(23)5/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,26,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-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-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100549736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).