[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate

C20H23N3O5 — CID 2092399

IUPAC[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O5/c1-4-22(5-2)17-11-9-15(10-12-17)20(25)28-14(3)19(24)21-16-7-6-8-18(13-16)23(26)27/h6-14H,4-5H2,1-3H3,(H,21,24)/t14-/m1/s1
InChIKeyKSSBTQQFMJBXKU-CQSZACIVSA-N
MW385.42 g/mol
LogP3.62
Rot. Bonds8

About [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate (PubChem CID 2092399) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
PubChem CID2092399
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O5/c1-4-22(5-2)17-11-9-15(10-12-17)20(25)28-14(3)19(24)21-16-7-6-8-18(13-16)23(26)27/h6-14H,4-5H2,1-3H3,(H,21,24)/t14-/m1/s1
InChIKeyKSSBTQQFMJBXKU-CQSZACIVSA-N
XLogP3.62
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.62
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'}

Analyze [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523275
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598432
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 55417663
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514923
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 2426387
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The IUPAC name of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate (CID 2092399) is [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate.
What is the SMILES notation for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The canonical SMILES for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The InChIKey is KSSBTQQFMJBXKU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-4-22(5-2)17-11-9-15(10-12-17)20(25)28-14(3)19(24)21-16-7-6-8-18(13-16)23(26)27/h6-14H,4-5H2,1-3H3,(H,21,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate has a molecular weight of 385.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate is sourced from PubChem (CID 2092399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).