N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide

C21H20FN3O3 — CID 170908520

IUPACN-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide
SMILESCC1=CCC(C(=O)NN=Cc2ccc(F)cc2)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H20FN3O3/c1-14-2-11-19(20(12-14)16-5-9-18(10-6-16)25(27)28)21(26)24-23-13-15-3-7-17(22)8-4-15/h2-10,13,19-20H,11-12H2,1H3,(H,24,26)
InChIKeyQNYBZZLHCSPMKU-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.32
Rot. Bonds5

About N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide

N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide (PubChem CID 170908520) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide
PubChem CID170908520
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC NameN-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide
SMILESCC1=CCC(C(=O)NN=Cc2ccc(F)cc2)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H20FN3O3/c1-14-2-11-19(20(12-14)16-5-9-18(10-6-16)25(27)28)21(26)24-23-13-15-3-7-17(22)8-4-15/h2-10,13,19-20H,11-12H2,1H3,(H,24,26)
InChIKeyQNYBZZLHCSPMKU-UHFFFAOYSA-N
XLogP4.32
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide
CID 170908518
4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide
CID 170908476
6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide
CID 6139513
N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide
CID 170908513
4-methyl-6-(4-nitrophenyl)-N-phenylcyclohex-3-ene-1-carboxamide
CID 3514195
cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6944937
N-(4-fluorophenyl)-N'-[(4-nitrophenyl)methylideneamino]oxamide
CID 4187128
5-[4-(2-methylpropyl)phenyl]-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazolidine-3-carboxamide
CID 134126623
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
N-[(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5022833
(1R,4Z,8R)-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 11914006
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide (CID 170908520) is N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide is CC1=CCC(C(=O)NN=Cc2ccc(F)cc2)C(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is QNYBZZLHCSPMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-14-2-11-19(20(12-14)16-5-9-18(10-6-16)25(27)28)21(26)24-23-13-15-3-7-17(22)8-4-15/h2-10,13,19-20H,11-12H2,1H3,(H,24,26).
What are the key properties of N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide?
N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 170908520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).