3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

C25H31F2N5O — CID 123601478

IUPAC3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESCCCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(Nc2ccccc2F)CC1
InChIInChI=1S/C25H31F2N5O/c1-2-13-25(14-11-19(12-15-25)31-22-6-4-3-5-21(22)27)30-16-20(24(29)33)23(28)32-18-9-7-17(26)8-10-18/h3-10,16,19-20,31H,2,11-15H2,1H3,(H2,28,32)(H2,29,33)/b30-16+
InChIKeyQXFYWLNMUDAJQH-OKCVXOCRSA-N
MW455.55 g/mol
LogP4.72
Rot. Bonds9

About 3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (PubChem CID 123601478) has the molecular formula C25H31F2N5O and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
PubChem CID123601478
Molecular FormulaC25H31F2N5O
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC Name3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESCCCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(Nc2ccccc2F)CC1
InChIInChI=1S/C25H31F2N5O/c1-2-13-25(14-11-19(12-15-25)31-22-6-4-3-5-21(22)27)30-16-20(24(29)33)23(28)32-18-9-7-17(26)8-10-18/h3-10,16,19-20,31H,2,11-15H2,1H3,(H2,28,32)(H2,29,33)/b30-16+
InChIKeyQXFYWLNMUDAJQH-OKCVXOCRSA-N
XLogP4.72
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-Amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123212224
4-anilino-2-(2,4-difluorophenyl)-5-methanimidoyl-2,5-dihydro-1H-pyrimidin-6-one
CID 123251541
3-Amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123292643
3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123609072
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
3-Amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123692029
3-Amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123809500
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
3-Amino-2-[[1-(2-aminoethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123909056
3-Amino-2-[[1-(aminomethyl)-4-(3,4-difluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 124025568
3-Amino-2-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 124030817
3-Amino-2-[[1-(aminomethyl)-4-(2-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 124035126

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (CID 123601478) is 3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is CCCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(Nc2ccccc2F)CC1.
What is the InChIKey of 3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The InChIKey is QXFYWLNMUDAJQH-OKCVXOCRSA-N. The full InChI is InChI=1S/C25H31F2N5O/c1-2-13-25(14-11-19(12-15-25)31-22-6-4-3-5-21(22)27)30-16-20(24(29)33)23(28)32-18-9-7-17(26)8-10-18/h3-10,16,19-20,31H,2,11-15H2,1H3,(H2,28,32)(H2,29,33)/b30-16+.
What are the key properties of 3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide has a molecular weight of 455.55 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is sourced from PubChem (CID 123601478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).