3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

C25H29FN6O — CID 123809500

IUPAC3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESN#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(NCc2ccccc2)CC1
InChIInChI=1S/C25H29FN6O/c26-19-6-8-21(9-7-19)32-23(28)22(24(29)33)17-31-25(14-15-27)12-10-20(11-13-25)30-16-18-4-2-1-3-5-18/h1-9,17,20,22,30H,10-14,16H2,(H2,28,32)(H2,29,33)/b31-17+
InChIKeyFPOPHGZHLQFUDJ-KBVAKVRCSA-N
MW448.55 g/mol
LogP3.37
Rot. Bonds9

About 3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (PubChem CID 123809500) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
PubChem CID123809500
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESN#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(NCc2ccccc2)CC1
InChIInChI=1S/C25H29FN6O/c26-19-6-8-21(9-7-19)32-23(28)22(24(29)33)17-31-25(14-15-27)12-10-20(11-13-25)30-16-18-4-2-1-3-5-18/h1-9,17,20,22,30H,10-14,16H2,(H2,28,32)(H2,29,33)/b31-17+
InChIKeyFPOPHGZHLQFUDJ-KBVAKVRCSA-N
XLogP3.37
TPSA129.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[1-[3-[4-(1-Amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
CID 138403543
3-Amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123212224
3-Amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123292643
3-Amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123516014
3-Amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123601478
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-[[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-(2-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 124035126

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (CID 123809500) is 3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is N#CCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(NCc2ccccc2)CC1.
What is the InChIKey of 3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The InChIKey is FPOPHGZHLQFUDJ-KBVAKVRCSA-N. The full InChI is InChI=1S/C25H29FN6O/c26-19-6-8-21(9-7-19)32-23(28)22(24(29)33)17-31-25(14-15-27)12-10-20(11-13-25)30-16-18-4-2-1-3-5-18/h1-9,17,20,22,30H,10-14,16H2,(H2,28,32)(H2,29,33)/b31-17+.
What are the key properties of 3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide has a molecular weight of 448.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is sourced from PubChem (CID 123809500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).