1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine

C18H29N3O — CID 110964191

IUPAC1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OC1CCCC1)NC(C)(C)C
InChIInChI=1S/C18H29N3O/c1-18(2,3)21-17(19-4)20-13-14-9-5-8-12-16(14)22-15-10-6-7-11-15/h5,8-9,12,15H,6-7,10-11,13H2,1-4H3,(H2,19,20,21)
InChIKeyUPOBOXDVDUECIM-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.47
Rot. Bonds4

About 1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine

1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine (PubChem CID 110964191) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine
PubChem CID110964191
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OC1CCCC1)NC(C)(C)C
InChIInChI=1S/C18H29N3O/c1-18(2,3)21-17(19-4)20-13-14-9-5-8-12-16(14)22-15-10-6-7-11-15/h5,8-9,12,15H,6-7,10-11,13H2,1-4H3,(H2,19,20,21)
InChIKeyUPOBOXDVDUECIM-UHFFFAOYSA-N
XLogP3.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.47
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'}

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Related Compounds

1-[(2-cyclobutyloxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 111625898
1-cyclopentyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110989646
1-[(2-cyclopentyloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939122
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979644
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962948
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111625845
1-[(2-cyclopentyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973174
tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111625988
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111625944
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375203

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine (CID 110964191) is 1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccccc1OC1CCCC1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine?
The InChIKey is UPOBOXDVDUECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-18(2,3)21-17(19-4)20-13-14-9-5-8-12-16(14)22-15-10-6-7-11-15/h5,8-9,12,15H,6-7,10-11,13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine?
1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine has a molecular weight of 303.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110964191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).