3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

C22H33FN6O2 — CID 123438178

IUPAC3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESNCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(N2CCC(O)CC2)CC1
InChIInChI=1S/C22H33FN6O2/c23-15-1-3-16(4-2-15)28-20(25)19(21(26)31)13-27-22(14-24)9-5-17(6-10-22)29-11-7-18(30)8-12-29/h1-4,13,17-19,30H,5-12,14,24H2,(H2,25,28)(H2,26,31)/b27-13+
InChIKeyBOKOSZDCTGLOAH-UVHMKAGCSA-N
MW432.54 g/mol
LogP1.08
Rot. Bonds7

About 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (PubChem CID 123438178) has the molecular formula C22H33FN6O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
PubChem CID123438178
Molecular FormulaC22H33FN6O2
Molecular Weight432.54 g/mol
Exact Mass432.26
IUPAC Name3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESNCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(N2CCC(O)CC2)CC1
InChIInChI=1S/C22H33FN6O2/c23-15-1-3-16(4-2-15)28-20(25)19(21(26)31)13-27-22(14-24)9-5-17(6-10-22)29-11-7-18(30)8-12-29/h1-4,13,17-19,30H,5-12,14,24H2,(H2,25,28)(H2,26,31)/b27-13+
InChIKeyBOKOSZDCTGLOAH-UVHMKAGCSA-N
XLogP1.08
TPSA143.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide with MolForge

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Related Compounds

Cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123927692
(E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide
CID 137307655
potassium (E)-3-amino-1-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-3-(4-fluorophenyl)iminoprop-1-en-2-olate
CID 145550111

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (CID 123438178) is 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is NCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(N2CCC(O)CC2)CC1.
What is the InChIKey of 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The InChIKey is BOKOSZDCTGLOAH-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H33FN6O2/c23-15-1-3-16(4-2-15)28-20(25)19(21(26)31)13-27-22(14-24)9-5-17(6-10-22)29-11-7-18(30)8-12-29/h1-4,13,17-19,30H,5-12,14,24H2,(H2,25,28)(H2,26,31)/b27-13+.
What are the key properties of 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide has a molecular weight of 432.54 g/mol, XLogP of 1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is sourced from PubChem (CID 123438178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).