2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine

C15H23N3O2 — CID 111078425

IUPAC2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/CC2(O)CCCCC2)c1
InChIInChI=1S/C15H23N3O2/c1-20-13-7-5-6-12(10-13)18-14(16)17-11-15(19)8-3-2-4-9-15/h5-7,10,19H,2-4,8-9,11H2,1H3,(H3,16,17,18)
InChIKeyXAXXPNIASHSGHJ-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.12
Rot. Bonds4

About 2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine

2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine (PubChem CID 111078425) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
PubChem CID111078425
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/CC2(O)CCCCC2)c1
InChIInChI=1S/C15H23N3O2/c1-20-13-7-5-6-12(10-13)18-14(16)17-11-15(19)8-3-2-4-9-15/h5-7,10,19H,2-4,8-9,11H2,1H3,(H3,16,17,18)
InChIKeyXAXXPNIASHSGHJ-UHFFFAOYSA-N
XLogP2.12
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111801699
1-(3-ethylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088645
1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
CID 120973515
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088658
1-(3-ethylphenyl)-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801667
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 119148133
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078471
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111080999
2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120762442
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine (CID 111078425) is 2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine is COc1cccc(N/C(N)=N/CC2(O)CCCCC2)c1.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine?
The InChIKey is XAXXPNIASHSGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-20-13-7-5-6-12(10-13)18-14(16)17-11-15(19)8-3-2-4-9-15/h5-7,10,19H,2-4,8-9,11H2,1H3,(H3,16,17,18).
What are the key properties of 2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine?
2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine has a molecular weight of 277.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 111078425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).