[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium

C19H23ClN3O3+ — CID 9262403

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
SMILESCC(C)c1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22ClN3O3/c1-12(2)14-4-6-15(7-5-14)13(3)21-11-19(24)22-17-9-8-16(20)10-18(17)23(25)26/h4-10,12-13,21H,11H2,1-3H3,(H,22,24)/p+1/t13-/m1/s1
InChIKeySSSQLWCNSDOLAL-CYBMUJFWSA-O
MW376.86 g/mol
LogP3.63
Rot. Bonds7

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium

[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium (PubChem CID 9262403) has the molecular formula C19H23ClN3O3+ and a molecular weight of 376.86 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
PubChem CID9262403
Molecular FormulaC19H23ClN3O3+
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
SMILESCC(C)c1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22ClN3O3/c1-12(2)14-4-6-15(7-5-14)13(3)21-11-19(24)22-17-9-8-16(20)10-18(17)23(25)26/h4-10,12-13,21H,11H2,1-3H3,(H,22,24)/p+1/t13-/m1/s1
InChIKeySSSQLWCNSDOLAL-CYBMUJFWSA-O
XLogP3.63
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)ethyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9336372
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9336391
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9336001
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
CID 9336345
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9254285
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8898627
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9331546
N-(4-chloro-2-nitrophenyl)-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898566
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335785
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4948454

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium (CID 9262403) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium is CC(C)c1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium?
The InChIKey is SSSQLWCNSDOLAL-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H22ClN3O3/c1-12(2)14-4-6-15(7-5-14)13(3)21-11-19(24)22-17-9-8-16(20)10-18(17)23(25)26/h4-10,12-13,21H,11H2,1-3H3,(H,22,24)/p+1/t13-/m1/s1.
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium has a molecular weight of 376.86 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium is sourced from PubChem (CID 9262403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).