[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium

C21H28N3O3+ — CID 8992164

IUPAC[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C)C(C)C)cc1
InChIInChI=1S/C21H27N3O3/c1-5-16-6-8-17(9-7-16)21(14(2)3)22-13-20(25)23-19-11-10-18(24(26)27)12-15(19)4/h6-12,14,21-22H,5,13H2,1-4H3,(H,23,25)/p+1/t21-/m0/s1
InChIKeyJWALHKOLTSZSBO-NRFANRHFSA-O
MW370.47 g/mol
LogP3.36
Rot. Bonds8

About [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium

[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium (PubChem CID 8992164) has the molecular formula C21H28N3O3+ and a molecular weight of 370.47 g/mol. Its IUPAC name is [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
PubChem CID8992164
Molecular FormulaC21H28N3O3+
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C)C(C)C)cc1
InChIInChI=1S/C21H27N3O3/c1-5-16-6-8-17(9-7-16)21(14(2)3)22-13-20(25)23-19-11-10-18(24(26)27)12-15(19)4/h6-12,14,21-22H,5,13H2,1-4H3,(H,23,25)/p+1/t21-/m0/s1
InChIKeyJWALHKOLTSZSBO-NRFANRHFSA-O
XLogP3.36
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.36
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-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
CID 9133638
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9336372
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9331546
[2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9131700
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992160
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8992376
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
CID 9336345
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992000
2-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]-N-propan-2-ylacetamide
CID 86930971

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium (CID 8992164) is [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C)C(C)C)cc1.
What is the InChIKey of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is JWALHKOLTSZSBO-NRFANRHFSA-O. The full InChI is InChI=1S/C21H27N3O3/c1-5-16-6-8-17(9-7-16)21(14(2)3)22-13-20(25)23-19-11-10-18(24(26)27)12-15(19)4/h6-12,14,21-22H,5,13H2,1-4H3,(H,23,25)/p+1/t21-/m0/s1.
What are the key properties of [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 370.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8992164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).