[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium

C17H19ClN3O4+ — CID 9307131

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH2+][C@@H](C)c1ccccc1Cl
InChIInChI=1S/C17H18ClN3O4/c1-11(13-5-3-4-6-14(13)18)19-10-17(22)20-15-8-7-12(21(23)24)9-16(15)25-2/h3-9,11,19H,10H2,1-2H3,(H,20,22)/p+1/t11-/m0/s1
InChIKeyKACZBIJQIWSRKJ-NSHDSACASA-O
MW364.81 g/mol
LogP2.52
Rot. Bonds7

About [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium

[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9307131) has the molecular formula C17H19ClN3O4+ and a molecular weight of 364.81 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
PubChem CID9307131
Molecular FormulaC17H19ClN3O4+
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH2+][C@@H](C)c1ccccc1Cl
InChIInChI=1S/C17H18ClN3O4/c1-11(13-5-3-4-6-14(13)18)19-10-17(22)20-15-8-7-12(21(23)24)9-16(15)25-2/h3-9,11,19H,10H2,1-2H3,(H,20,22)/p+1/t11-/m0/s1
InChIKeyKACZBIJQIWSRKJ-NSHDSACASA-O
XLogP2.52
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.52
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'}

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Related Compounds

[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium
CID 9307194
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8898627
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
2-(2,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2903084
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313
3-(2-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 2905603
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9336372
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 4880360
2-(4-chloro-2-fluoroanilino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 4786705

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium (CID 9307131) is [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium is COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH2+][C@@H](C)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is KACZBIJQIWSRKJ-NSHDSACASA-O. The full InChI is InChI=1S/C17H18ClN3O4/c1-11(13-5-3-4-6-14(13)18)19-10-17(22)20-15-8-7-12(21(23)24)9-16(15)25-2/h3-9,11,19H,10H2,1-2H3,(H,20,22)/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 364.81 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9307131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).