[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium

C17H19ClN3O3+ — CID 9336345

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c1-11-3-8-15(21(23)24)9-16(11)20-17(22)10-19-12(2)13-4-6-14(18)7-5-13/h3-9,12,19H,10H2,1-2H3,(H,20,22)/p+1/t12-/m0/s1
InChIKeyGPAIPCGOGOGFIL-LBPRGKRZSA-O
MW348.81 g/mol
LogP2.82
Rot. Bonds6

About [(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium

[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9336345) has the molecular formula C17H19ClN3O3+ and a molecular weight of 348.81 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
PubChem CID9336345
Molecular FormulaC17H19ClN3O3+
Molecular Weight348.81 g/mol
Exact Mass348.11
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c1-11-3-8-15(21(23)24)9-16(11)20-17(22)10-19-12(2)13-4-6-14(18)7-5-13/h3-9,12,19H,10H2,1-2H3,(H,20,22)/p+1/t12-/m0/s1
InChIKeyGPAIPCGOGOGFIL-LBPRGKRZSA-O
XLogP2.82
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.82
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
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9331546
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8898627
[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
CID 9133638
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9336391
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
CID 9262403
2-(2,5-dichlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7870436
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335785
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335572
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9331511
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium (CID 9336345) is [(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium is Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is GPAIPCGOGOGFIL-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H18ClN3O3/c1-11-3-8-15(21(23)24)9-16(11)20-17(22)10-19-12(2)13-4-6-14(18)7-5-13/h3-9,12,19H,10H2,1-2H3,(H,20,22)/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium?
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 348.81 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9336345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).