1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine

C18H29FN4 — CID 111877735

IUPAC1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)C1CCCCC1)NCc1cccc(F)c1
InChIInChI=1S/C18H29FN4/c1-20-18(22-14-15-7-6-8-16(19)13-15)21-11-12-23(2)17-9-4-3-5-10-17/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H2,20,21,22)
InChIKeyRUIXINRRMBEDJJ-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.76
Rot. Bonds6

About 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine

1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111877735) has the molecular formula C18H29FN4 and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111877735
Molecular FormulaC18H29FN4
Molecular Weight320.46 g/mol
Exact Mass320.24
IUPAC Name1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)C1CCCCC1)NCc1cccc(F)c1
InChIInChI=1S/C18H29FN4/c1-20-18(22-14-15-7-6-8-16(19)13-15)21-11-12-23(2)17-9-4-3-5-10-17/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H2,20,21,22)
InChIKeyRUIXINRRMBEDJJ-UHFFFAOYSA-N
XLogP2.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
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

1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111903228
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine
CID 111843836
1-cyclopentyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 110992731
N'-cyclohexyl-N-[(3-fluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 60733037
1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111869556
1-[7-(dimethylamino)heptyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877444
N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111876565
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111875637
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835974
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445336
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (CID 111877735) is 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCN(C)C1CCCCC1)NCc1cccc(F)c1.
What is the InChIKey of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is RUIXINRRMBEDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4/c1-20-18(22-14-15-7-6-8-16(19)13-15)21-11-12-23(2)17-9-4-3-5-10-17/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 320.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111877735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).