[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate

C20H22N2O5 — CID 46661428

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C20H22N2O5/c1-14(2)21(12-16-9-5-4-6-10-16)18(23)13-27-20(24)19-15(3)8-7-11-17(19)22(25)26/h4-11,14H,12-13H2,1-3H3
InChIKeyFKDVOHGJRUSEFM-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.50
Rot. Bonds7

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate (PubChem CID 46661428) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
PubChem CID46661428
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C20H22N2O5/c1-14(2)21(12-16-9-5-4-6-10-16)18(23)13-27-20(24)19-15(3)8-7-11-17(19)22(25)26/h4-11,14H,12-13H2,1-3H3
InChIKeyFKDVOHGJRUSEFM-UHFFFAOYSA-N
XLogP3.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661386
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013484
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 46660858
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate
CID 33354743
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693511
propyl 2-methyl-6-nitrobenzoate
CID 43416519
N-benzyl-3-(2-nitroanilino)-N-propan-2-ylpropanamide
CID 24628021
N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-propan-2-ylacetamide
CID 7473394
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511443

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate (CID 46661428) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The InChIKey is FKDVOHGJRUSEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14(2)21(12-16-9-5-4-6-10-16)18(23)13-27-20(24)19-15(3)8-7-11-17(19)22(25)26/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate has a molecular weight of 370.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 46661428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).