N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide

C21H34FN5O — CID 134091967

IUPACN'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
SMILESNCC1CCCC(C/N=C(/Nc2cccc(F)c2)N2CCN(CCO)CC2)C1
InChIInChI=1S/C21H34FN5O/c22-19-5-2-6-20(14-19)25-21(27-9-7-26(8-10-27)11-12-28)24-16-18-4-1-3-17(13-18)15-23/h2,5-6,14,17-18,28H,1,3-4,7-13,15-16,23H2,(H,24,25)
InChIKeyFUKNGRIQHHOWFM-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.97
Rot. Bonds6

About N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide

N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide (PubChem CID 134091967) has the molecular formula C21H34FN5O and a molecular weight of 391.54 g/mol. Its IUPAC name is N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
PubChem CID134091967
Molecular FormulaC21H34FN5O
Molecular Weight391.54 g/mol
Exact Mass391.27
IUPAC NameN'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
SMILESNCC1CCCC(C/N=C(/Nc2cccc(F)c2)N2CCN(CCO)CC2)C1
InChIInChI=1S/C21H34FN5O/c22-19-5-2-6-20(14-19)25-21(27-9-7-26(8-10-27)11-12-28)24-16-18-4-1-3-17(13-18)15-23/h2,5-6,14,17-18,28H,1,3-4,7-13,15-16,23H2,(H,24,25)
InChIKeyFUKNGRIQHHOWFM-UHFFFAOYSA-N
XLogP1.97
TPSA77.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.97
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'}

Analyze N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine
CID 134091938
N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 134091845
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide
CID 134108641
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
N-(3-fluorophenyl)-4-(3-hydroxypropyl)piperazine-1-carboxamide;hydroiodide
CID 173123175
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopropyl-3-phenylguanidine
CID 134090961
1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-fluorophenyl)urea
CID 63631483
2-[4-(2-cyclopentylacetyl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020123
1-(2-cyclohexylethyl)-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 71869057
N-(3-fluorophenyl)-N'-(furan-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 57320892
N'-(3-amino-2,2-dimethylpropyl)-N-(3-fluorophenyl)morpholine-4-carboximidamide
CID 134121985
1-(2-aminoethyl)-N-(3-fluorophenyl)piperidin-4-amine
CID 117027556

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide (CID 134091967) is N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide is NCC1CCCC(C/N=C(/Nc2cccc(F)c2)N2CCN(CCO)CC2)C1.
What is the InChIKey of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
The InChIKey is FUKNGRIQHHOWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O/c22-19-5-2-6-20(14-19)25-21(27-9-7-26(8-10-27)11-12-28)24-16-18-4-1-3-17(13-18)15-23/h2,5-6,14,17-18,28H,1,3-4,7-13,15-16,23H2,(H,24,25).
What are the key properties of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide?
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide has a molecular weight of 391.54 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 134091967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).