3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one

C21H22Cl2N2O3 — CID 46906231

IUPAC3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O3/c22-18-11-6-15(12-19(18)23)21(26)13-20(14-4-2-1-3-5-14)24-16-7-9-17(10-8-16)25(27)28/h6-12,14,20,24H,1-5,13H2
InChIKeyCLZXITGNUVWIEP-UHFFFAOYSA-N
MW421.32 g/mol
LogP6.54
Rot. Bonds7

About 3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one

3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 46906231) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID46906231
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O3/c22-18-11-6-15(12-19(18)23)21(26)13-20(14-4-2-1-3-5-14)24-16-7-9-17(10-8-16)25(27)28/h6-12,14,20,24H,1-5,13H2
InChIKeyCLZXITGNUVWIEP-UHFFFAOYSA-N
XLogP6.54
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 56.54
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

3-cyclohexyl-1-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one
CID 25145500
4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide
CID 141204389
(4S)-4-(4-chloroanilino)-4-cycloheptylbutan-2-one
CID 102282534
N-(2-amino-1-cyclohexylethyl)-3,4-dichlorobenzamide
CID 81486899
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
3,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3339172
1-(4-cyclohexylphenyl)-3-(3-fluorophenyl)-3-(4-nitroanilino)propan-1-one
CID 46906563
2-chloro-N-cyclohexyl-5-[(3,5-dinitrobenzoyl)amino]benzamide
CID 17188414
1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
CID 67647172
N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299663
N-cyclododecyl-4-nitrobenzamide
CID 19168070
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of 3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one (CID 46906231) is 3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one is O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is CLZXITGNUVWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c22-18-11-6-15(12-19(18)23)21(26)13-20(14-4-2-1-3-5-14)24-16-7-9-17(10-8-16)25(27)28/h6-12,14,20,24H,1-5,13H2.
What are the key properties of 3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one?
3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 421.32 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 46906231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).