[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium

C20H24ClN4O4+ — CID 8019247

IUPAC[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H23ClN4O4/c1-12-6-5-7-13(2)19(12)23-18(26)11-24(4)14(3)20(27)22-17-10-15(25(28)29)8-9-16(17)21/h5-10,14H,11H2,1-4H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1
InChIKeyFXXKQVQJFIIDGM-AWEZNQCLSA-O
MW419.89 g/mol
LogP2.35
Rot. Bonds7

About [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium

[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 8019247) has the molecular formula C20H24ClN4O4+ and a molecular weight of 419.89 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID8019247
Molecular FormulaC20H24ClN4O4+
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H23ClN4O4/c1-12-6-5-7-13(2)19(12)23-18(26)11-24(4)14(3)20(27)22-17-10-15(25(28)29)8-9-16(17)21/h5-10,14H,11H2,1-4H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1
InChIKeyFXXKQVQJFIIDGM-AWEZNQCLSA-O
XLogP2.35
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.35
H-Bond Donors ≤ 53
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

(2S)-N-(2-chloro-5-nitrophenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 92678067
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium
CID 2689165
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2608985
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium
CID 8793810
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9221803
(2R)-N-(2-chloro-5-nitrophenyl)-2-(2-methylphenoxy)butanamide
CID 92684102
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
(2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide
CID 25340293
1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881637

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium (CID 8019247) is [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cccc(C)c1NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is FXXKQVQJFIIDGM-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H23ClN4O4/c1-12-6-5-7-13(2)19(12)23-18(26)11-24(4)14(3)20(27)22-17-10-15(25(28)29)8-9-16(17)21/h5-10,14H,11H2,1-4H3,(H,22,27)(H,23,26)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium?
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 419.89 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8019247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).