2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine

C20H31FN4 — CID 134091938

IUPAC2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine
SMILESNCC1CCCC(C/N=C(/Nc2cccc(F)c2)NC2CCCC2)C1
InChIInChI=1S/C20H31FN4/c21-17-7-4-10-19(12-17)25-20(24-18-8-1-2-9-18)23-14-16-6-3-5-15(11-16)13-22/h4,7,10,12,15-16,18H,1-3,5-6,8-9,11,13-14,22H2,(H2,23,24,25)
InChIKeyOFSDRJURGRGBBB-UHFFFAOYSA-N
MW346.49 g/mol
LogP3.89
Rot. Bonds5

About 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine

2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine (PubChem CID 134091938) has the molecular formula C20H31FN4 and a molecular weight of 346.49 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine.

Molecular Properties

Compound Name2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine
PubChem CID134091938
Molecular FormulaC20H31FN4
Molecular Weight346.49 g/mol
Exact Mass346.25
IUPAC Name2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine
SMILESNCC1CCCC(C/N=C(/Nc2cccc(F)c2)NC2CCCC2)C1
InChIInChI=1S/C20H31FN4/c21-17-7-4-10-19(12-17)25-20(24-18-8-1-2-9-18)23-14-16-6-3-5-15(11-16)13-22/h4,7,10,12,15-16,18H,1-3,5-6,8-9,11,13-14,22H2,(H2,23,24,25)
InChIKeyOFSDRJURGRGBBB-UHFFFAOYSA-N
XLogP3.89
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopropyl-3-phenylguanidine
CID 134090961
2-(3-amino-2,2-dimethylpropyl)-1-cyclopentyl-3-(3-fluorophenyl)guanidine
CID 134121977
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(3-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 134091967
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-phenyl-3-propan-2-ylguanidine
CID 134090951
2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine
CID 134091911
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylguanidine
CID 134090959
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
2-(cyclobutylmethyl)-1-[3-(3-fluorophenyl)cyclobutyl]guanidine;hydroiodide
CID 120671664
N-(3-acetylphenyl)-N'-[[3-(aminomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 134091845
1-(3-aminocyclobutyl)-3-(3-fluorophenyl)urea
CID 61029509
1-amino-2-(cyclopentylmethyl)-3-phenylguanidine
CID 116513181

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine?
The IUPAC name of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine (CID 134091938) is 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine.
What is the SMILES notation for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine?
The canonical SMILES for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine is NCC1CCCC(C/N=C(/Nc2cccc(F)c2)NC2CCCC2)C1.
What is the InChIKey of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine?
The InChIKey is OFSDRJURGRGBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4/c21-17-7-4-10-19(12-17)25-20(24-18-8-1-2-9-18)23-14-16-6-3-5-15(11-16)13-22/h4,7,10,12,15-16,18H,1-3,5-6,8-9,11,13-14,22H2,(H2,23,24,25).
What are the key properties of 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine?
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine has a molecular weight of 346.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine is sourced from PubChem (CID 134091938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).