[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate

C28H30N2O6 — CID 27973396

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1
InChIInChI=1S/C28H30N2O6/c1-4-30(18-21-14-15-24(34-2)25(16-21)35-3)27(32)19-36-28(33)22-12-8-9-13-23(22)29-26(31)17-20-10-6-5-7-11-20/h5-16H,4,17-19H2,1-3H3,(H,29,31)
InChIKeyTVWORWNWRLWPKI-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.09
Rot. Bonds11

About [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate (PubChem CID 27973396) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
PubChem CID27973396
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1
InChIInChI=1S/C28H30N2O6/c1-4-30(18-21-14-15-24(34-2)25(16-21)35-3)27(32)19-36-28(33)22-12-8-9-13-23(22)29-26(31)17-20-10-6-5-7-11-20/h5-16H,4,17-19H2,1-3H3,(H,29,31)
InChIKeyTVWORWNWRLWPKI-UHFFFAOYSA-N
XLogP4.09
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203431
2-[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethoxy]-N-phenylbenzamide
CID 27876771
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018288
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290533
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
methyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 7766660
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807783
N-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-ethylacetamide
CID 108998963
[2-(dibenzylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 4844887
2-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)acetamide
CID 2674953
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
[2-(diethylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441337

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate (CID 27973396) is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate is CCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The InChIKey is TVWORWNWRLWPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-4-30(18-21-14-15-24(34-2)25(16-21)35-3)27(32)19-36-28(33)22-12-8-9-13-23(22)29-26(31)17-20-10-6-5-7-11-20/h5-16H,4,17-19H2,1-3H3,(H,29,31).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate has a molecular weight of 490.56 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate is sourced from PubChem (CID 27973396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).