[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium

C21H22N3O4+ — CID 8755839

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH2+][C@H](c2ccccc2)c2ccco2)c1C
InChIInChI=1S/C21H21N3O4/c1-14-10-11-17(24(26)27)20(15(14)2)23-19(25)13-22-21(18-9-6-12-28-18)16-7-4-3-5-8-16/h3-12,21-22H,13H2,1-2H3,(H,23,25)/p+1/t21-/m1/s1
InChIKeyLFXSPCAHJLNBSD-OAQYLSRUSA-O
MW380.42 g/mol
LogP3.10
Rot. Bonds7

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8755839) has the molecular formula C21H22N3O4+ and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
PubChem CID8755839
Molecular FormulaC21H22N3O4+
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH2+][C@H](c2ccccc2)c2ccco2)c1C
InChIInChI=1S/C21H21N3O4/c1-14-10-11-17(24(26)27)20(15(14)2)23-19(25)13-22-21(18-9-6-12-28-18)16-7-4-3-5-8-16/h3-12,21-22H,13H2,1-2H3,(H,23,25)/p+1/t21-/m1/s1
InChIKeyLFXSPCAHJLNBSD-OAQYLSRUSA-O
XLogP3.10
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.10
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

benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8548634
N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8755838
[2-(2,6-dichloroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8696127
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755693
N-(2,3-dimethyl-6-nitrophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 8710728
N-(2,3-dimethyl-6-nitrophenyl)-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 8710505
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710504
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
[(S)-furan-2-yl(phenyl)methyl]-[2-(3-methylbutylamino)-2-oxoethyl]azanium
CID 8755033
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 7571064
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 8755105
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8710709

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium (CID 8755839) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH2+][C@H](c2ccccc2)c2ccco2)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is LFXSPCAHJLNBSD-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H21N3O4/c1-14-10-11-17(24(26)27)20(15(14)2)23-19(25)13-22-21(18-9-6-12-28-18)16-7-4-3-5-8-16/h3-12,21-22H,13H2,1-2H3,(H,23,25)/p+1/t21-/m1/s1.
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 380.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8755839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).