2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C18H30IN3O — CID 111751830

IUPAC2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC2(C)CCCCC2O)c1.I
InChIInChI=1S/C18H29N3O.HI/c1-13(2)14-7-6-8-15(11-14)21-17(19)20-12-18(3)10-5-4-9-16(18)22;/h6-8,11,13,16,22H,4-5,9-10,12H2,1-3H3,(H3,19,20,21);1H
InChIKeyHSUCICKKUOVXTA-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.10
Rot. Bonds4

About 2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111751830) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111751830
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC2(C)CCCCC2O)c1.I
InChIInChI=1S/C18H29N3O.HI/c1-13(2)14-7-6-8-15(11-14)21-17(19)20-12-18(3)10-5-4-9-16(18)22;/h6-8,11,13,16,22H,4-5,9-10,12H2,1-3H3,(H3,19,20,21);1H
InChIKeyHSUCICKKUOVXTA-UHFFFAOYSA-N
XLogP4.10
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088658
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111751822
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090870
2-cyclobutyl-1-(3-propan-2-ylphenyl)guanidine
CID 119146737
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 110033056
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111099183
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361
2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-cyclohexyl-N-methylacetamide
CID 119142489
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080972

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111751830) is 2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CC2(C)CCCCC2O)c1.I.
What is the InChIKey of 2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is HSUCICKKUOVXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-13(2)14-7-6-8-15(11-14)21-17(19)20-12-18(3)10-5-4-9-16(18)22;/h6-8,11,13,16,22H,4-5,9-10,12H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111751830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).