3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane

C25H39N3O3 — CID 160767961

IUPAC3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane
SMILESC.CCOC(=O)CCNc1cc(C)cc(C)c1.Cc1cc(C)cc(NCCC(N)=O)c1
InChIInChI=1S/C13H19NO2.C11H16N2O.CH4/c1-4-16-13(15)5-6-14-12-8-10(2)7-11(3)9-12;1-8-5-9(2)7-10(6-8)13-4-3-11(12)14;/h7-9,14H,4-6H2,1-3H3;5-7,13H,3-4H2,1-2H3,(H2,12,14);1H4
InChIKeyRYXWMSSXFIMOBO-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.90
Rot. Bonds9

About 3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane

3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane (PubChem CID 160767961) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane
PubChem CID160767961
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane
SMILESC.CCOC(=O)CCNc1cc(C)cc(C)c1.Cc1cc(C)cc(NCCC(N)=O)c1
InChIInChI=1S/C13H19NO2.C11H16N2O.CH4/c1-4-16-13(15)5-6-14-12-8-10(2)7-11(3)9-12;1-8-5-9(2)7-10(6-8)13-4-3-11(12)14;/h7-9,14H,4-6H2,1-3H3;5-7,13H,3-4H2,1-2H3,(H2,12,14);1H4
InChIKeyRYXWMSSXFIMOBO-UHFFFAOYSA-N
XLogP4.90
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-methylanilino)propanoate
CID 23052674
ethyl 3-(3,4-dibromoanilino)propanoate
CID 23052858
ethyl 3-anilinopropanoate
CID 10910393
ethyl 3-(3-chloro-5-fluoroanilino)propanoate
CID 107364886
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
aniline;ethyl 3-anilinopropanoate
CID 158808649
ethyl 3-(3-amino-5-nitroanilino)propanoate
CID 80817127
ethyl 3-(3-ethylanilino)propanoate
CID 43365421
ethyl 3-[[5-(methylamino)-3-pyridinyl]amino]propanoate
CID 104534061
3-(3,4-dimethylanilino)propanamide
CID 43131963
3-(3,5-dichloro-4-fluoroanilino)propanamide
CID 107573902
ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate
CID 62926106

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane?
The IUPAC name of 3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane (CID 160767961) is 3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane.
What is the SMILES notation for 3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane?
The canonical SMILES for 3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane is C.CCOC(=O)CCNc1cc(C)cc(C)c1.Cc1cc(C)cc(NCCC(N)=O)c1.
What is the InChIKey of 3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane?
The InChIKey is RYXWMSSXFIMOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C11H16N2O.CH4/c1-4-16-13(15)5-6-14-12-8-10(2)7-11(3)9-12;1-8-5-9(2)7-10(6-8)13-4-3-11(12)14;/h7-9,14H,4-6H2,1-3H3;5-7,13H,3-4H2,1-2H3,(H2,12,14);1H4.
What are the key properties of 3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane?
3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane has a molecular weight of 429.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane is sourced from PubChem (CID 160767961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).