[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate

C20H22N2O7 — CID 9199315

IUPAC[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C20H22N2O7/c1-12-9-14(5-7-17(12)22(25)26)20(24)29-11-19(23)21-13(2)16-10-15(27-3)6-8-18(16)28-4/h5-10,13H,11H2,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyGKDYGBWEQHNEPP-CYBMUJFWSA-N
MW402.40 g/mol
LogP2.95
Rot. Bonds8

About [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate

[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 9199315) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID9199315
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C20H22N2O7/c1-12-9-14(5-7-17(12)22(25)26)20(24)29-11-19(23)21-13(2)16-10-15(27-3)6-8-18(16)28-4/h5-10,13H,11H2,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyGKDYGBWEQHNEPP-CYBMUJFWSA-N
XLogP2.95
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 55397486
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759460
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807923
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079210
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019768
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228992
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 9199315) is [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is COc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is GKDYGBWEQHNEPP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-12-9-14(5-7-17(12)22(25)26)20(24)29-11-19(23)21-13(2)16-10-15(27-3)6-8-18(16)28-4/h5-10,13H,11H2,1-4H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 402.40 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 9199315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).