[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate

C19H19N3O5 — CID 18199286

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OC(C(=O)NC2CC2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-20-15-10-7-13(11-16(15)22(25)26)19(24)27-17(12-5-3-2-4-6-12)18(23)21-14-8-9-14/h2-7,10-11,14,17,20H,8-9H2,1H3,(H,21,23)
InChIKeyLCBMBKSTWRIWTA-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.81
Rot. Bonds7

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 18199286) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID18199286
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OC(C(=O)NC2CC2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c1-20-15-10-7-13(11-16(15)22(25)26)19(24)27-17(12-5-3-2-4-6-12)18(23)21-14-8-9-14/h2-7,10-11,14,17,20H,8-9H2,1H3,(H,21,23)
InChIKeyLCBMBKSTWRIWTA-UHFFFAOYSA-N
XLogP2.81
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.81
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

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262210
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 18198888
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649940
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649941
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103039
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42982182
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] quinoxaline-6-carboxylate
CID 47009412
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650999
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate
CID 8600938

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate (CID 18199286) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OC(C(=O)NC2CC2)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is LCBMBKSTWRIWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-20-15-10-7-13(11-16(15)22(25)26)19(24)27-17(12-5-3-2-4-6-12)18(23)21-14-8-9-14/h2-7,10-11,14,17,20H,8-9H2,1H3,(H,21,23).
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 369.38 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 18199286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).