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

C19H25FN6O — CID 123692029

IUPAC3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESCNC1CCC(CC#N)(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN6O/c1-24-14-6-8-19(9-7-14,10-11-21)25-12-16(18(23)27)17(22)26-15-4-2-13(20)3-5-15/h2-5,12,14,16,24H,6-10H2,1H3,(H2,22,26)(H2,23,27)/b25-12+
InChIKeyFIYWENSIKBFUMF-BRJLIKDPSA-N
MW372.45 g/mol
LogP1.80
Rot. Bonds7

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

3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (PubChem CID 123692029) has the molecular formula C19H25FN6O and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
PubChem CID123692029
Molecular FormulaC19H25FN6O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESCNC1CCC(CC#N)(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN6O/c1-24-14-6-8-19(9-7-14,10-11-21)25-12-16(18(23)27)17(22)26-15-4-2-13(20)3-5-15/h2-5,12,14,16,24H,6-10H2,1H3,(H2,22,26)(H2,23,27)/b25-12+
InChIKeyFIYWENSIKBFUMF-BRJLIKDPSA-N
XLogP1.80
TPSA129.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.80
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

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-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123483264
3-Amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123516014
4-[1-[[3-Amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid
CID 123571586
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-[[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-(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-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (CID 123692029) is 3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is CNC1CCC(CC#N)(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CC1.
What is the InChIKey of 3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The InChIKey is FIYWENSIKBFUMF-BRJLIKDPSA-N. The full InChI is InChI=1S/C19H25FN6O/c1-24-14-6-8-19(9-7-14,10-11-21)25-12-16(18(23)27)17(22)26-15-4-2-13(20)3-5-15/h2-5,12,14,16,24H,6-10H2,1H3,(H2,22,26)(H2,23,27)/b25-12+.
What are the key properties of 3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide has a molecular weight of 372.45 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is sourced from PubChem (CID 123692029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).