2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride

C18H30ClN3 — CID 14853437

IUPAC2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride
SMILESCC(C)(C)c1ccc(C/N=C(\N)NC2CCCCC2)cc1.Cl
InChIInChI=1S/C18H29N3.ClH/c1-18(2,3)15-11-9-14(10-12-15)13-20-17(19)21-16-7-5-4-6-8-16;/h9-12,16H,4-8,13H2,1-3H3,(H3,19,20,21);1H
InChIKeyJSULVWDOCKHKAS-UHFFFAOYSA-N
MW323.91 g/mol
LogP4.14
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride

2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride (PubChem CID 14853437) has the molecular formula C18H30ClN3 and a molecular weight of 323.91 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride
PubChem CID14853437
Molecular FormulaC18H30ClN3
Molecular Weight323.91 g/mol
Exact Mass323.21
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride
SMILESCC(C)(C)c1ccc(C/N=C(\N)NC2CCCCC2)cc1.Cl
InChIInChI=1S/C18H29N3.ClH/c1-18(2,3)15-11-9-14(10-12-15)13-20-17(19)21-16-7-5-4-6-8-16;/h9-12,16H,4-8,13H2,1-3H3,(H3,19,20,21);1H
InChIKeyJSULVWDOCKHKAS-UHFFFAOYSA-N
XLogP4.14
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.91
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

4-[[[amino-(cyclohexylamino)methylidene]amino]methyl]benzamide
CID 111030194
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
1-cyclohexyl-2-[[4-(dimethylsulfamoyl)phenyl]methyl]guanidine
CID 111071863
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207
2-[(6-chloro-3-pyridinyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111041906
1-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072198
1-cyclohexyl-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047313
1-cyclohexyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063308
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
1-cyclohexyl-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804422
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride (CID 14853437) is 2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride is CC(C)(C)c1ccc(C/N=C(\N)NC2CCCCC2)cc1.Cl.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride?
The InChIKey is JSULVWDOCKHKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3.ClH/c1-18(2,3)15-11-9-14(10-12-15)13-20-17(19)21-16-7-5-4-6-8-16;/h9-12,16H,4-8,13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride?
2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride has a molecular weight of 323.91 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride is sourced from PubChem (CID 14853437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).