[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate

C21H33NO5 — CID 55404199

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OCC(=O)NC(C)CCCC(C)C)c1OC
InChIInChI=1S/C21H33NO5/c1-15(2)8-6-9-16(3)22-19(23)14-27-20(24)13-12-17-10-7-11-18(25-4)21(17)26-5/h7,10-11,15-16H,6,8-9,12-14H2,1-5H3,(H,22,23)
InChIKeyJIQKTQQPBICKGM-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.51
Rot. Bonds12

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 55404199) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
PubChem CID55404199
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OCC(=O)NC(C)CCCC(C)C)c1OC
InChIInChI=1S/C21H33NO5/c1-15(2)8-6-9-16(3)22-19(23)14-27-20(24)13-12-17-10-7-11-18(25-4)21(17)26-5/h7,10-11,15-16H,6,8-9,12-14H2,1-5H3,(H,22,23)
InChIKeyJIQKTQQPBICKGM-UHFFFAOYSA-N
XLogP3.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55404179
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368657
2-hydroxyethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563336
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368948
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 25367347
2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 24633881
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368789
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871042
1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride
CID 67393300
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871120
[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528100

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate (CID 55404199) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate is COc1cccc(CCC(=O)OCC(=O)NC(C)CCCC(C)C)c1OC.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is JIQKTQQPBICKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-15(2)8-6-9-16(3)22-19(23)14-27-20(24)13-12-17-10-7-11-18(25-4)21(17)26-5/h7,10-11,15-16H,6,8-9,12-14H2,1-5H3,(H,22,23).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 379.50 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55404199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).