[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C19H21N3O5 — CID 7752273

IUPAC[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)Cc1ccccc1C
InChIInChI=1S/C19H21N3O5/c1-13-6-4-5-7-14(13)11-21(3)18(23)12-27-19(24)16-10-15(22(25)26)8-9-17(16)20-2/h4-10,20H,11-12H2,1-3H3
InChIKeyWTBUWQGQYGFXAI-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.76
Rot. Bonds7

About [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7752273) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7752273
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)Cc1ccccc1C
InChIInChI=1S/C19H21N3O5/c1-13-6-4-5-7-14(13)11-21(3)18(23)12-27-19(24)16-10-15(22(25)26)8-9-17(16)20-2/h4-10,20H,11-12H2,1-3H3
InChIKeyWTBUWQGQYGFXAI-UHFFFAOYSA-N
XLogP2.76
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 18082243
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851976
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523498
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 27867956
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150074
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752239
[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727298
ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 7752273) is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)Cc1ccccc1C.
What is the InChIKey of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is WTBUWQGQYGFXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-13-6-4-5-7-14(13)11-21(3)18(23)12-27-19(24)16-10-15(22(25)26)8-9-17(16)20-2/h4-10,20H,11-12H2,1-3H3.
What are the key properties of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 371.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7752273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).