2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride

C20H34ClN3 — CID 14853469

IUPAC2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride
SMILESCC1(C)CCCC(N/C(N)=N/Cc2ccc(C(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C20H33N3.ClH/c1-19(2,3)16-10-8-15(9-11-16)14-22-18(21)23-17-7-6-12-20(4,5)13-17;/h8-11,17H,6-7,12-14H2,1-5H3,(H3,21,22,23);1H
InChIKeyYDCKVPVQUMZPIJ-UHFFFAOYSA-N
MW351.97 g/mol
LogP4.78
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride

2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride (PubChem CID 14853469) has the molecular formula C20H34ClN3 and a molecular weight of 351.97 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride
PubChem CID14853469
Molecular FormulaC20H34ClN3
Molecular Weight351.97 g/mol
Exact Mass351.24
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride
SMILESCC1(C)CCCC(N/C(N)=N/Cc2ccc(C(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C20H33N3.ClH/c1-19(2,3)16-10-8-15(9-11-16)14-22-18(21)23-17-7-6-12-20(4,5)13-17;/h8-11,17H,6-7,12-14H2,1-5H3,(H3,21,22,23);1H
InChIKeyYDCKVPVQUMZPIJ-UHFFFAOYSA-N
XLogP4.78
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.97
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride (CID 14853469) is 2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride is CC1(C)CCCC(N/C(N)=N/Cc2ccc(C(C)(C)C)cc2)C1.Cl.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride?
The InChIKey is YDCKVPVQUMZPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3.ClH/c1-19(2,3)16-10-8-15(9-11-16)14-22-18(21)23-17-7-6-12-20(4,5)13-17;/h8-11,17H,6-7,12-14H2,1-5H3,(H3,21,22,23);1H.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride?
2-[(4-tert-butylphenyl)methyl]-1-(3,3-dimethylcyclohexyl)guanidine;hydrochloride has a molecular weight of 351.97 g/mol, XLogP of 4.78, 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-(3,3-dimethylcyclohexyl)guanidine;hydrochloride is sourced from PubChem (CID 14853469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).