benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium

C23H24N3O3+ — CID 8548634

IUPACbenzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C23H23N3O3/c1-16-13-14-20(26(28)29)22(17(16)2)25-21(27)15-24-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,23-24H,15H2,1-2H3,(H,25,27)/p+1
InChIKeyOKUKGWQXWKYNOU-UHFFFAOYSA-O
MW390.46 g/mol
LogP3.50
Rot. Bonds7

About benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium

benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium (PubChem CID 8548634) has the molecular formula C23H24N3O3+ and a molecular weight of 390.46 g/mol. Its IUPAC name is benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Namebenzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
PubChem CID8548634
Molecular FormulaC23H24N3O3+
Molecular Weight390.46 g/mol
Exact Mass390.18
IUPAC Namebenzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C23H23N3O3/c1-16-13-14-20(26(28)29)22(17(16)2)25-21(27)15-24-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,23-24H,15H2,1-2H3,(H,25,27)/p+1
InChIKeyOKUKGWQXWKYNOU-UHFFFAOYSA-O
XLogP3.50
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.50
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-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8755839
N-(2,3-dimethyl-6-nitrophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 8710728
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393379
N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8755838
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8710709
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9392931
[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998040
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8710365
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984536
2-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558894

Frequently Asked Questions

What is the IUPAC name of benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium (CID 8548634) is benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is OKUKGWQXWKYNOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O3/c1-16-13-14-20(26(28)29)22(17(16)2)25-21(27)15-24-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,23-24H,15H2,1-2H3,(H,25,27)/p+1.
What are the key properties of benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium?
benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 390.46 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8548634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).