2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine

C25H35N3O3 — CID 23288024

IUPAC2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine
SMILESCC1(COc2ccc(N=C(N)N)cc2)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1
InChIInChI=1S/C25H35N3O3/c1-23(2,3)18-12-19-17(20(21(18)29)24(4,5)6)13-25(7,31-19)14-30-16-10-8-15(9-11-16)28-22(26)27/h8-12,29H,13-14H2,1-7H3,(H4,26,27,28)
InChIKeyKNFGVRWKZPYPJI-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.66
Rot. Bonds4

About 2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine

2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine (PubChem CID 23288024) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine
PubChem CID23288024
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine
SMILESCC1(COc2ccc(N=C(N)N)cc2)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1
InChIInChI=1S/C25H35N3O3/c1-23(2,3)18-12-19-17(20(21(18)29)24(4,5)6)13-25(7,31-19)14-30-16-10-8-15(9-11-16)28-22(26)27/h8-12,29H,13-14H2,1-7H3,(H4,26,27,28)
InChIKeyKNFGVRWKZPYPJI-UHFFFAOYSA-N
XLogP4.66
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[4-[4-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine
CID 19781156
2-[4-[2-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride
CID 19781157
2-[4-[2-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]guanidine
CID 19781158
2-[4-[2-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride
CID 19781163
2-[4-[2-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine
CID 19781164
2-[4-[4-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride
CID 22417371
2-[4-[4-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride
CID 22417443
2-[4-[4-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-2-(trifluoromethyl)phenyl]guanidine
CID 22417444
4-[(2,2,4,6,7-pentamethyl-5-phenylmethoxy-3H-1-benzofuran-3-yl)methoxy]aniline
CID 10716875
2-[(4-Aminophenoxy)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 9797457
2-[(4-Aminophenoxy)methyl]-2,5,7,8-tetramethylchromen-6-ol
CID 11056452
4-(2,3-Dihydro-2,2-dimethyl-4-benzofuranylmethyloxy)phenyl isocyanate
CID 14499864

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine?
The IUPAC name of 2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine (CID 23288024) is 2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine.
What is the SMILES notation for 2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine?
The canonical SMILES for 2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine is CC1(COc2ccc(N=C(N)N)cc2)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1.
What is the InChIKey of 2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine?
The InChIKey is KNFGVRWKZPYPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-23(2,3)18-12-19-17(20(21(18)29)24(4,5)6)13-25(7,31-19)14-30-16-10-8-15(9-11-16)28-22(26)27/h8-12,29H,13-14H2,1-7H3,(H4,26,27,28).
What are the key properties of 2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine?
2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine has a molecular weight of 425.57 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine is sourced from PubChem (CID 23288024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).