methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate

C18H19N3O5 — CID 60570012

IUPACmethyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)C(=O)NCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-12(17(22)19-11-13-6-4-3-5-7-13)20-14-8-9-16(21(24)25)15(10-14)18(23)26-2/h3-10,12,20H,11H2,1-2H3,(H,19,22)
InChIKeyKQLAENUCEZMTEG-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.50
Rot. Bonds7

About methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate

methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate (PubChem CID 60570012) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
PubChem CID60570012
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namemethyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)C(=O)NCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-12(17(22)19-11-13-6-4-3-5-7-13)20-14-8-9-16(21(24)25)15(10-14)18(23)26-2/h3-10,12,20H,11H2,1-2H3,(H,19,22)
InChIKeyKQLAENUCEZMTEG-UHFFFAOYSA-N
XLogP2.50
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
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

methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
CID 133285144
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
N-benzyl-2-(4-tert-butylanilino)propanamide
CID 134062813
(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide
CID 9274324
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate
CID 100642643
methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate
CID 36585024
N-(2-methoxyethyl)-2-(4-methyl-3-nitroanilino)propanamide
CID 115573855
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124928

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate (CID 60570012) is methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate is COC(=O)c1cc(NC(C)C(=O)NCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate?
The InChIKey is KQLAENUCEZMTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-12(17(22)19-11-13-6-4-3-5-7-13)20-14-8-9-16(21(24)25)15(10-14)18(23)26-2/h3-10,12,20H,11H2,1-2H3,(H,19,22).
What are the key properties of methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate?
methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate has a molecular weight of 357.37 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate is sourced from PubChem (CID 60570012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).