[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium

C20H24ClN4O4+ — CID 9303058

IUPAC[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H23ClN4O4/c1-3-11-22-18(26)13-24(2)19(14-7-5-4-6-8-14)20(27)23-15-9-10-16(21)17(12-15)25(28)29/h4-10,12,19H,3,11,13H2,1-2H3,(H,22,26)(H,23,27)/p+1/t19-/m0/s1
InChIKeyYSDJRQSHDZXBGK-IBGZPJMESA-O
MW419.89 g/mol
LogP1.97
Rot. Bonds9

About [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium

[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium (PubChem CID 9303058) has the molecular formula C20H24ClN4O4+ and a molecular weight of 419.89 g/mol. Its IUPAC name is [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
PubChem CID9303058
Molecular FormulaC20H24ClN4O4+
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H23ClN4O4/c1-3-11-22-18(26)13-24(2)19(14-7-5-4-6-8-14)20(27)23-15-9-10-16(21)17(12-15)25(28)29/h4-10,12,19H,3,11,13H2,1-2H3,(H,22,26)(H,23,27)/p+1/t19-/m0/s1
InChIKeyYSDJRQSHDZXBGK-IBGZPJMESA-O
XLogP1.97
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 51.97
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

[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302700
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053034
[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
CID 8551653
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium
CID 2400071
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944695
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The IUPAC name of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium (CID 9303058) is [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium.
What is the SMILES notation for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The canonical SMILES for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium is CCCNC(=O)C[NH+](C)[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
The InChIKey is YSDJRQSHDZXBGK-IBGZPJMESA-O. The full InChI is InChI=1S/C20H23ClN4O4/c1-3-11-22-18(26)13-24(2)19(14-7-5-4-6-8-14)20(27)23-15-9-10-16(21)17(12-15)25(28)29/h4-10,12,19H,3,11,13H2,1-2H3,(H,22,26)(H,23,27)/p+1/t19-/m0/s1.
What are the key properties of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium?
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium has a molecular weight of 419.89 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium is sourced from PubChem (CID 9303058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).