(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one

C18H19ClN2O3 — CID 102187553

IUPAC(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one
SMILESCCC(=O)[C@H](C)[C@H](Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19ClN2O3/c1-3-17(22)12(2)18(20-15-8-6-14(19)7-9-15)13-4-10-16(11-5-13)21(23)24/h4-12,18,20H,3H2,1-2H3/t12-,18-/m0/s1
InChIKeyZROVTACESDBUHV-SGTLLEGYSA-N
MW346.81 g/mol
LogP5.02
Rot. Bonds7

About (1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one

(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one (PubChem CID 102187553) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one.

Molecular Properties

Compound Name(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one
PubChem CID102187553
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one
SMILESCCC(=O)[C@H](C)[C@H](Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19ClN2O3/c1-3-17(22)12(2)18(20-15-8-6-14(19)7-9-15)13-4-10-16(11-5-13)21(23)24/h4-12,18,20H,3H2,1-2H3/t12-,18-/m0/s1
InChIKeyZROVTACESDBUHV-SGTLLEGYSA-N
XLogP5.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.81
LogP ≤ 55.02
H-Bond Donors ≤ 51
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

(2R)-1-anilino-1-(4-chlorophenyl)-2-methylpentan-3-one
CID 73442196
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide
CID 16743178
ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate
CID 44551267
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133437
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 966357
4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide
CID 60582964
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one?
The IUPAC name of (1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one (CID 102187553) is (1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one.
What is the SMILES notation for (1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one?
The canonical SMILES for (1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one is CCC(=O)[C@H](C)[C@H](Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one?
The InChIKey is ZROVTACESDBUHV-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-3-17(22)12(2)18(20-15-8-6-14(19)7-9-15)13-4-10-16(11-5-13)21(23)24/h4-12,18,20H,3H2,1-2H3/t12-,18-/m0/s1.
What are the key properties of (1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one?
(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one has a molecular weight of 346.81 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one is sourced from PubChem (CID 102187553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).