ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate

C16H25NO4 — CID 65235512

IUPACethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OCC)c1cccc(OC)c1OC
InChIInChI=1S/C16H25NO4/c1-5-10-17-13(11-15(18)21-6-2)12-8-7-9-14(19-3)16(12)20-4/h7-9,13,17H,5-6,10-11H2,1-4H3
InChIKeyBPMFTWWTVAHMEH-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.70
Rot. Bonds9

About ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate

ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate (PubChem CID 65235512) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate
PubChem CID65235512
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OCC)c1cccc(OC)c1OC
InChIInChI=1S/C16H25NO4/c1-5-10-17-13(11-15(18)21-6-2)12-8-7-9-14(19-3)16(12)20-4/h7-9,13,17H,5-6,10-11H2,1-4H3
InChIKeyBPMFTWWTVAHMEH-UHFFFAOYSA-N
XLogP2.70
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,3-dimethoxyphenyl)-2-(ethylamino)acetate
CID 54918350
1-(2,3-dimethoxyphenyl)-N-propylpentan-1-amine
CID 105125511
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370
1-(2,3-dimethoxyphenyl)-N-ethyl-3-methylbut-3-en-1-amine
CID 105163057
ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235879
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62397786
3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
1-(2-methoxyphenyl)-N-propylpropan-1-amine
CID 43279174

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate?
The IUPAC name of ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate (CID 65235512) is ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate is CCCNC(CC(=O)OCC)c1cccc(OC)c1OC.
What is the InChIKey of ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate?
The InChIKey is BPMFTWWTVAHMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-10-17-13(11-15(18)21-6-2)12-8-7-9-14(19-3)16(12)20-4/h7-9,13,17H,5-6,10-11H2,1-4H3.
What are the key properties of ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate?
ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate has a molecular weight of 295.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate is sourced from PubChem (CID 65235512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).