[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C19H20N2O7 — CID 2530827

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20N2O7/c1-20(11-13-7-5-4-6-8-13)18(22)12-28-19(23)14-9-16(26-2)17(27-3)10-15(14)21(24)25/h4-10H,11-12H2,1-3H3
InChIKeyVDQKMROTTACRDN-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.43
Rot. Bonds8

About [2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 2530827) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID2530827
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20N2O7/c1-20(11-13-7-5-4-6-8-13)18(22)12-28-19(23)14-9-16(26-2)17(27-3)10-15(14)21(24)25/h4-10H,11-12H2,1-3H3
InChIKeyVDQKMROTTACRDN-UHFFFAOYSA-N
XLogP2.43
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
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-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583235
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125273
N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
CID 48845505
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7560253
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781650
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 43033492
N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 31673836
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 27192992
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8535836
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 2530827) is [2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)N(C)Cc2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is VDQKMROTTACRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-20(11-13-7-5-4-6-8-13)18(22)12-28-19(23)14-9-16(26-2)17(27-3)10-15(14)21(24)25/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 388.38 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 2530827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).