[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium

C22H21ClN3O3+ — CID 9393379

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C22H20ClN3O3/c1-15-7-9-17(10-8-15)22(16-5-3-2-4-6-16)24-14-21(27)25-19-13-18(23)11-12-20(19)26(28)29/h2-13,22,24H,14H2,1H3,(H,25,27)/p+1/t22-/m0/s1
InChIKeyFIRPCWDKWLNJEX-QFIPXVFZSA-O
MW410.88 g/mol
LogP3.85
Rot. Bonds7

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium

[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium (PubChem CID 9393379) has the molecular formula C22H21ClN3O3+ and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
PubChem CID9393379
Molecular FormulaC22H21ClN3O3+
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
SMILESCc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C22H20ClN3O3/c1-15-7-9-17(10-8-15)22(16-5-3-2-4-6-16)24-14-21(27)25-19-13-18(23)11-12-20(19)26(28)29/h2-13,22,24H,14H2,1H3,(H,25,27)/p+1/t22-/m0/s1
InChIKeyFIRPCWDKWLNJEX-QFIPXVFZSA-O
XLogP3.85
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.85
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

N-(5-chloro-2-nitrophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393376
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9051927
benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8548634
N-(5-chloro-2-nitrophenyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336439
N-(5-chloro-2-nitrophenyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9331654
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9392931
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392634
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051747
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
CID 9262403
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9254285
2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide
CID 60646934
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium (CID 9393379) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium is Cc1ccc([C@@H]([NH2+]CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
The InChIKey is FIRPCWDKWLNJEX-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H20ClN3O3/c1-15-7-9-17(10-8-15)22(16-5-3-2-4-6-16)24-14-21(27)25-19-13-18(23)11-12-20(19)26(28)29/h2-13,22,24H,14H2,1H3,(H,25,27)/p+1/t22-/m0/s1.
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium has a molecular weight of 410.88 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium is sourced from PubChem (CID 9393379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).