N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide

C21H34N2O4 — CID 42702912

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide
SMILESCCCC(NC(=O)CC(C)(C)C)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H34N2O4/c1-7-8-16(23-19(24)14-21(2,3)4)20(25)22-12-11-15-9-10-17(26-5)18(13-15)27-6/h9-10,13,16H,7-8,11-12,14H2,1-6H3,(H,22,25)(H,23,24)
InChIKeyGKYDWMLCNZGMMN-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.08
Rot. Bonds10

About N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide (PubChem CID 42702912) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide
PubChem CID42702912
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide
SMILESCCCC(NC(=O)CC(C)(C)C)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H34N2O4/c1-7-8-16(23-19(24)14-21(2,3)4)20(25)22-12-11-15-9-10-17(26-5)18(13-15)27-6/h9-10,13,16H,7-8,11-12,14H2,1-6H3,(H,22,25)(H,23,24)
InChIKeyGKYDWMLCNZGMMN-UHFFFAOYSA-N
XLogP3.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methylamino)pentanamide;methanol
CID 142207459
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24606174
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-5-hydroxypentanamide
CID 165352389
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108941786
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-propylpropanamide
CID 43087369
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate
CID 2372721
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 97069976
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide
CID 170220357

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide (CID 42702912) is N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide is CCCC(NC(=O)CC(C)(C)C)C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is GKYDWMLCNZGMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-7-8-16(23-19(24)14-21(2,3)4)20(25)22-12-11-15-9-10-17(26-5)18(13-15)27-6/h9-10,13,16H,7-8,11-12,14H2,1-6H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 378.51 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 42702912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).