[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium

C18H21ClN3O4+ — CID 2400071

IUPAC[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium
SMILESCOC[C@H](C)[NH2+][C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H20ClN3O4/c1-12(11-26-2)20-17(13-6-4-3-5-7-13)18(23)21-14-8-9-15(19)16(10-14)22(24)25/h3-10,12,17,20H,11H2,1-2H3,(H,21,23)/p+1/t12-,17-/m0/s1
InChIKeyXEGRIMOWSHYSAU-SJCJKPOMSA-O
MW378.84 g/mol
LogP2.53
Rot. Bonds8

About [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium

[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium (PubChem CID 2400071) has the molecular formula C18H21ClN3O4+ and a molecular weight of 378.84 g/mol. Its IUPAC name is [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium
PubChem CID2400071
Molecular FormulaC18H21ClN3O4+
Molecular Weight378.84 g/mol
Exact Mass378.12
IUPAC Name[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium
SMILESCOC[C@H](C)[NH2+][C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H20ClN3O4/c1-12(11-26-2)20-17(13-6-4-3-5-7-13)18(23)21-14-8-9-15(19)16(10-14)22(24)25/h3-10,12,17,20H,11H2,1-2H3,(H,21,23)/p+1/t12-,17-/m0/s1
InChIKeyXEGRIMOWSHYSAU-SJCJKPOMSA-O
XLogP2.53
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium 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

[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8918938
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918941
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
2-amino-N-(4-chloro-3-nitrophenyl)-5-methoxypentanamide
CID 81082778
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
N-(4-chloro-3-nitrophenyl)-2-(3-chlorophenoxy)propanamide
CID 5206007
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium?
The IUPAC name of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium (CID 2400071) is [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium.
What is the SMILES notation for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium?
The canonical SMILES for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium is COC[C@H](C)[NH2+][C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium?
The InChIKey is XEGRIMOWSHYSAU-SJCJKPOMSA-O. The full InChI is InChI=1S/C18H20ClN3O4/c1-12(11-26-2)20-17(13-6-4-3-5-7-13)18(23)21-14-8-9-15(19)16(10-14)22(24)25/h3-10,12,17,20H,11H2,1-2H3,(H,21,23)/p+1/t12-,17-/m0/s1.
What are the key properties of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium?
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium has a molecular weight of 378.84 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium is sourced from PubChem (CID 2400071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).