methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate

C17H28N2O2 — CID 63030284

IUPACmethyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate
SMILESCCCNC(CCN(CC)c1ccccc1C)C(=O)OC
InChIInChI=1S/C17H28N2O2/c1-5-12-18-15(17(20)21-4)11-13-19(6-2)16-10-8-7-9-14(16)3/h7-10,15,18H,5-6,11-13H2,1-4H3
InChIKeyHFQSBVXTXIUTOP-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.75
Rot. Bonds9

About methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate

methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate (PubChem CID 63030284) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate
PubChem CID63030284
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Namemethyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate
SMILESCCCNC(CCN(CC)c1ccccc1C)C(=O)OC
InChIInChI=1S/C17H28N2O2/c1-5-12-18-15(17(20)21-4)11-13-19(6-2)16-10-8-7-9-14(16)3/h7-10,15,18H,5-6,11-13H2,1-4H3
InChIKeyHFQSBVXTXIUTOP-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate?
The IUPAC name of methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate (CID 63030284) is methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate is CCCNC(CCN(CC)c1ccccc1C)C(=O)OC.
What is the InChIKey of methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate?
The InChIKey is HFQSBVXTXIUTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-12-18-15(17(20)21-4)11-13-19(6-2)16-10-8-7-9-14(16)3/h7-10,15,18H,5-6,11-13H2,1-4H3.
What are the key properties of methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate?
methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate has a molecular weight of 292.42 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate is sourced from PubChem (CID 63030284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).