dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate

C24H27NO7 — CID 171990094

IUPACdimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate
SMILESCCN(Cc1ccc(C(=O)OC)c(C(=O)OC)c1)C(=O)C(COC(C)=O)c1ccccc1
InChIInChI=1S/C24H27NO7/c1-5-25(22(27)21(15-32-16(2)26)18-9-7-6-8-10-18)14-17-11-12-19(23(28)30-3)20(13-17)24(29)31-4/h6-13,21H,5,14-15H2,1-4H3
InChIKeySIYSVSFYZLPGOF-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.96
Rot. Bonds9

About dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate

dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate (PubChem CID 171990094) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate
PubChem CID171990094
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Namedimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate
SMILESCCN(Cc1ccc(C(=O)OC)c(C(=O)OC)c1)C(=O)C(COC(C)=O)c1ccccc1
InChIInChI=1S/C24H27NO7/c1-5-25(22(27)21(15-32-16(2)26)18-9-7-6-8-10-18)14-17-11-12-19(23(28)30-3)20(13-17)24(29)31-4/h6-13,21H,5,14-15H2,1-4H3
InChIKeySIYSVSFYZLPGOF-UHFFFAOYSA-N
XLogP2.96
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-phenylpentanamide
CID 55383274
3-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-2-phenylpropanamide
CID 119722974
3-amino-N,N-diethyl-2-phenylpropanamide
CID 62876932
methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate
CID 22088372
N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide;hydrochloride
CID 10125724
N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide
CID 129318654
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 13340422
methyl 2-[acetyl-[3-[benzyl(ethyl)amino]-3-oxopropyl]amino]benzoate
CID 113131236
dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate
CID 57387744
[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3368033
[(2S)-2-phenylpropyl] acetate
CID 10261650

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate (CID 171990094) is dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate is CCN(Cc1ccc(C(=O)OC)c(C(=O)OC)c1)C(=O)C(COC(C)=O)c1ccccc1.
What is the InChIKey of dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate?
The InChIKey is SIYSVSFYZLPGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO7/c1-5-25(22(27)21(15-32-16(2)26)18-9-7-6-8-10-18)14-17-11-12-19(23(28)30-3)20(13-17)24(29)31-4/h6-13,21H,5,14-15H2,1-4H3.
What are the key properties of dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate?
dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate has a molecular weight of 441.48 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 171990094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).