3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide

C23H32N6O — CID 123475830

IUPAC3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide
SMILESN#CCC1CC(N2CCCCC2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccccc1
InChIInChI=1S/C23H32N6O/c24-12-11-17-15-19(29-13-5-2-6-14-29)9-10-21(17)27-16-20(23(26)30)22(25)28-18-7-3-1-4-8-18/h1,3-4,7-8,16-17,19-21H,2,5-6,9-11,13-15H2,(H2,25,28)(H2,26,30)/b27-16+
InChIKeyZEZGSLNHLKDEIJ-JVWAILMASA-N
MW408.55 g/mol
LogP2.78
Rot. Bonds7

About 3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide

3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide (PubChem CID 123475830) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide
PubChem CID123475830
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide
SMILESN#CCC1CC(N2CCCCC2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccccc1
InChIInChI=1S/C23H32N6O/c24-12-11-17-15-19(29-13-5-2-6-14-29)9-10-21(17)27-16-20(23(26)30)22(25)28-18-7-3-1-4-8-18/h1,3-4,7-8,16-17,19-21H,2,5-6,9-11,13-15H2,(H2,25,28)(H2,26,30)/b27-16+
InChIKeyZEZGSLNHLKDEIJ-JVWAILMASA-N
XLogP2.78
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-[(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-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123609072
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-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide
CID 123700405
3-Amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide
CID 123856070
(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
CID 137176708
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
CID 144556441
(E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
CID 144556454

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide?
The IUPAC name of 3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide (CID 123475830) is 3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide.
What is the SMILES notation for 3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide?
The canonical SMILES for 3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide is N#CCC1CC(N2CCCCC2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccccc1.
What is the InChIKey of 3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide?
The InChIKey is ZEZGSLNHLKDEIJ-JVWAILMASA-N. The full InChI is InChI=1S/C23H32N6O/c24-12-11-17-15-19(29-13-5-2-6-14-29)9-10-21(17)27-16-20(23(26)30)22(25)28-18-7-3-1-4-8-18/h1,3-4,7-8,16-17,19-21H,2,5-6,9-11,13-15H2,(H2,25,28)(H2,26,30)/b27-16+.
What are the key properties of 3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide?
3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide has a molecular weight of 408.55 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide is sourced from PubChem (CID 123475830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).