methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium

C18H22N3O3+ — CID 8785941

IUPACmethyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O3/c1-13-7-9-16(10-8-13)19-18(22)12-20(3)14(2)15-5-4-6-17(11-15)21(23)24/h4-11,14H,12H2,1-3H3,(H,19,22)/p+1/t14-/m0/s1
InChIKeyAPHXFSLUGJCXAS-AWEZNQCLSA-O
MW328.39 g/mol
LogP2.12
Rot. Bonds6

About methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium

methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium (PubChem CID 8785941) has the molecular formula C18H22N3O3+ and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium
PubChem CID8785941
Molecular FormulaC18H22N3O3+
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Namemethyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O3/c1-13-7-9-16(10-8-13)19-18(22)12-20(3)14(2)15-5-4-6-17(11-15)21(23)24/h4-11,14H,12H2,1-3H3,(H,19,22)/p+1/t14-/m0/s1
InChIKeyAPHXFSLUGJCXAS-AWEZNQCLSA-O
XLogP2.12
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.12
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

[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium
CID 8791556
ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium
CID 8683690
methyl-[2-(3-methylanilino)-2-oxoethyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8007094
N-(4-iodophenyl)-2-(3-nitrophenyl)propanamide
CID 106592010
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 9060880
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)acetamide
CID 7543832
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622135
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium?
The IUPAC name of methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium (CID 8785941) is methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium.
What is the SMILES notation for methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium?
The canonical SMILES for methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium is Cc1ccc(NC(=O)C[NH+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium?
The InChIKey is APHXFSLUGJCXAS-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H21N3O3/c1-13-7-9-16(10-8-13)19-18(22)12-20(3)14(2)15-5-4-6-17(11-15)21(23)24/h4-11,14H,12H2,1-3H3,(H,19,22)/p+1/t14-/m0/s1.
What are the key properties of methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium?
methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium has a molecular weight of 328.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium is sourced from PubChem (CID 8785941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).