[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate

C19H20N2O7 — CID 55397486

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N2O7/c1-12(16-10-15(26-2)8-9-17(16)27-3)20-18(22)11-28-19(23)13-4-6-14(7-5-13)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyBRVMKONXBAAWBA-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.65
Rot. Bonds8

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 55397486) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID55397486
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N2O7/c1-12(16-10-15(26-2)8-9-17(16)27-3)20-18(22)11-28-19(23)13-4-6-14(7-5-13)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyBRVMKONXBAAWBA-UHFFFAOYSA-N
XLogP2.65
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.65
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-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 9199315
[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] 4-(dimethylamino)benzoate
CID 9228992
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019768
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46607218
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079210
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9291000
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807923
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806776

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate (CID 55397486) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is BRVMKONXBAAWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-12(16-10-15(26-2)8-9-17(16)27-3)20-18(22)11-28-19(23)13-4-6-14(7-5-13)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 388.38 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 55397486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).