3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide

C23H25N3O3 — CID 167966694

IUPAC3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide
SMILESCC(C)C(NC(=O)COc1ccccc1)C(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C23H25N3O3/c1-17(2)22(25-21(27)16-29-20-8-4-3-5-9-20)23(28)24-18-10-12-19(13-11-18)26-14-6-7-15-26/h3-15,17,22H,16H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyGSDHLBKBJGJHTH-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.64
Rot. Bonds8

About 3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide

3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide (PubChem CID 167966694) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide.

Molecular Properties

Compound Name3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide
PubChem CID167966694
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide
SMILESCC(C)C(NC(=O)COc1ccccc1)C(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C23H25N3O3/c1-17(2)22(25-21(27)16-29-20-8-4-3-5-9-20)23(28)24-18-10-12-19(13-11-18)26-14-6-7-15-26/h3-15,17,22H,16H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyGSDHLBKBJGJHTH-UHFFFAOYSA-N
XLogP3.64
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 56523145
3-methyl-2-[(2-phenoxyacetyl)amino]-N-pyridin-4-ylbutanamide
CID 51193908
(2S)-N-(3-chlorophenyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9042312
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-phenylbutan-2-yl)butanamide
CID 55944631
3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 78810198
3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide
CID 134016392
(2S)-N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 41190342
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
(2S)-N-(2-fluoro-5-methylphenyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46635623
(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 30664714
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 9142893

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide?
The IUPAC name of 3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide (CID 167966694) is 3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide.
What is the SMILES notation for 3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide?
The canonical SMILES for 3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide is CC(C)C(NC(=O)COc1ccccc1)C(=O)Nc1ccc(-n2cccc2)cc1.
What is the InChIKey of 3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide?
The InChIKey is GSDHLBKBJGJHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-17(2)22(25-21(27)16-29-20-8-4-3-5-9-20)23(28)24-18-10-12-19(13-11-18)26-14-6-7-15-26/h3-15,17,22H,16H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide?
3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide has a molecular weight of 391.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide is sourced from PubChem (CID 167966694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).