1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine

C18H27N3O — CID 111568909

IUPAC1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1cccc(OC2CCCCC2)c1
InChIInChI=1S/C18H27N3O/c1-3-12-20-18(19-2)21-14-15-8-7-11-17(13-15)22-16-9-5-4-6-10-16/h3,7-8,11,13,16H,1,4-6,9-10,12,14H2,2H3,(H2,19,20,21)
InChIKeyNSJUVXKYJFBBNA-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.25
Rot. Bonds6

About 1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine

1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 111568909) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID111568909
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1cccc(OC2CCCCC2)c1
InChIInChI=1S/C18H27N3O/c1-3-12-20-18(19-2)21-14-15-8-7-11-17(13-15)22-16-9-5-4-6-10-16/h3,7-8,11,13,16H,1,4-6,9-10,12,14H2,2H3,(H2,19,20,21)
InChIKeyNSJUVXKYJFBBNA-UHFFFAOYSA-N
XLogP3.25
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.25
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981529
1-[(3-cyclohexyloxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111568899
1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982611
2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 110980915
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979644
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983099
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982432
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111625977
N-[(3-cyclohexyloxyphenyl)methyl]cyclopentanecarboxamide
CID 86941906
1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine
CID 110956920

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine (CID 111568909) is 1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1cccc(OC2CCCCC2)c1.
What is the InChIKey of 1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is NSJUVXKYJFBBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-12-20-18(19-2)21-14-15-8-7-11-17(13-15)22-16-9-5-4-6-10-16/h3,7-8,11,13,16H,1,4-6,9-10,12,14H2,2H3,(H2,19,20,21).
What are the key properties of 1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 301.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclohexyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111568909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).