1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine

C25H29N3O — CID 134121850

IUPAC1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine
SMILESCC(C)(C)c1ccc(O)c(N/C(=N/Cc2cccc3ccccc23)NC2CC2)c1
InChIInChI=1S/C25H29N3O/c1-25(2,3)19-11-14-23(29)22(15-19)28-24(27-20-12-13-20)26-16-18-9-6-8-17-7-4-5-10-21(17)18/h4-11,14-15,20,29H,12-13,16H2,1-3H3,(H2,26,27,28)
InChIKeyFGFIKLIDWDIGTO-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.56
Rot. Bonds4

About 1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine

1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine (PubChem CID 134121850) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine
PubChem CID134121850
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine
SMILESCC(C)(C)c1ccc(O)c(N/C(=N/Cc2cccc3ccccc23)NC2CC2)c1
InChIInChI=1S/C25H29N3O/c1-25(2,3)19-11-14-23(29)22(15-19)28-24(27-20-12-13-20)26-16-18-9-6-8-17-7-4-5-10-21(17)18/h4-11,14-15,20,29H,12-13,16H2,1-3H3,(H2,26,27,28)
InChIKeyFGFIKLIDWDIGTO-UHFFFAOYSA-N
XLogP5.56
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine
CID 134091720
1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319023
4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide
CID 111978110
1-(5-tert-butyl-2-hydroxyphenyl)-3-(2-hydroxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 134088801
1-cyclopropyl-3-ethyl-2-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 110988159
1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 134099684
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111978435
N-cyclopropyl-2-naphthalen-1-ylacetamide
CID 976036
1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111978079
1-(cyclopropylamino)-2-methyl-3-naphthalen-1-ylpropan-2-ol
CID 66040349
1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 111978008

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine?
The IUPAC name of 1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine (CID 134121850) is 1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine.
What is the SMILES notation for 1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine?
The canonical SMILES for 1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine is CC(C)(C)c1ccc(O)c(N/C(=N/Cc2cccc3ccccc23)NC2CC2)c1.
What is the InChIKey of 1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine?
The InChIKey is FGFIKLIDWDIGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-25(2,3)19-11-14-23(29)22(15-19)28-24(27-20-12-13-20)26-16-18-9-6-8-17-7-4-5-10-21(17)18/h4-11,14-15,20,29H,12-13,16H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine?
1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine has a molecular weight of 387.53 g/mol, XLogP of 5.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-hydroxyphenyl)-3-cyclopropyl-2-(naphthalen-1-ylmethyl)guanidine is sourced from PubChem (CID 134121850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).