N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide

C22H28N2O4 — CID 28579202

IUPACN-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28N2O4/c1-5-15(2)23-22(26)17-8-6-7-9-18(17)24-21(25)13-11-16-10-12-19(27-3)20(14-16)28-4/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,23,26)(H,24,25)/t15-/m0/s1
InChIKeyPPASKPBTPLAEFR-HNNXBMFYSA-N
MW384.48 g/mol
LogP3.80
Rot. Bonds9

About N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide

N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide (PubChem CID 28579202) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide
PubChem CID28579202
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28N2O4/c1-5-15(2)23-22(26)17-8-6-7-9-18(17)24-21(25)13-11-16-10-12-19(27-3)20(14-16)28-4/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,23,26)(H,24,25)/t15-/m0/s1
InChIKeyPPASKPBTPLAEFR-HNNXBMFYSA-N
XLogP3.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[3-(3,4-dimethylphenyl)propanoylamino]benzamide
CID 133235466
2-[3-(4-methoxy-3-methylphenyl)propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 100595887
3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)propanamide
CID 12822107
3-(3,4-dimethoxyphenyl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 38999781
N-butan-2-yl-2-[(2-methoxybenzoyl)amino]benzamide
CID 3936748
3-(3,4-dimethoxyphenyl)-N-(2-ethylsulfanylphenyl)propanamide
CID 92677216
N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 126154518
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide
CID 60615607
N-butan-2-yl-2-[3-(2-fluorophenyl)propanoylamino]benzamide
CID 133251866
N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126415339
3-(3,4-dimethoxyphenyl)-N-(2-phenylphenyl)propanamide
CID 26727200
2-[3-(3,4-diethoxyphenyl)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 99958293

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide (CID 28579202) is N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide is CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide?
The InChIKey is PPASKPBTPLAEFR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-15(2)23-22(26)17-8-6-7-9-18(17)24-21(25)13-11-16-10-12-19(27-3)20(14-16)28-4/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,23,26)(H,24,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide?
N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide has a molecular weight of 384.48 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide is sourced from PubChem (CID 28579202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).