1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine

C19H21N3O2 — CID 177459965

IUPAC1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine
SMILESCN(C)C(=NC1(c2ccccc2)OC(=O)c2ccccc21)N(C)C
InChIInChI=1S/C19H21N3O2/c1-21(2)18(22(3)4)20-19(14-10-6-5-7-11-14)16-13-9-8-12-15(16)17(23)24-19/h5-13H,1-4H3
InChIKeyXAXKRDVJTUGIHO-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.54
Rot. Bonds2

About 1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine

1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine (PubChem CID 177459965) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine
PubChem CID177459965
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine
SMILESCN(C)C(=NC1(c2ccccc2)OC(=O)c2ccccc21)N(C)C
InChIInChI=1S/C19H21N3O2/c1-21(2)18(22(3)4)20-19(14-10-6-5-7-11-14)16-13-9-8-12-15(16)17(23)24-19/h5-13H,1-4H3
InChIKeyXAXKRDVJTUGIHO-UHFFFAOYSA-N
XLogP2.54
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
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

3-hydroxy-3-phenyl-2-benzofuran-1-one
CID 12677389
3-[di(propan-2-yl)amino]-3-phenyl-2-benzofuran-1-one
CID 13221616
(3S)-3-methoxy-3-phenyl-2-benzofuran-1-one
CID 1224663
1-hydroxy-N-methyl-3-oxo-N-phenyl-2-benzofuran-1-carboxamide
CID 10016669
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
3,3-bis[2-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 21244010
3-chloro-3-iodo-2-benzofuran-1-one
CID 121481458
3-methyl-3-(4-phenylphenyl)-2-benzofuran-1-one
CID 100934650
(3R)-3-(4-hydroxyanilino)-3-phenyl-2-benzofuran-1-one
CID 779674
3-(2-aminoethyl)-3-phenyl-2-benzofuran-1-one
CID 24971517
3,3-bis(3-hydroxyphenyl)-2-benzofuran-1-one
CID 59806850
(2R)-2-(dimethylamino)-2-phenyl-1-benzofuran-3-one
CID 139129040

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine (CID 177459965) is 1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine is CN(C)C(=NC1(c2ccccc2)OC(=O)c2ccccc21)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine?
The InChIKey is XAXKRDVJTUGIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-21(2)18(22(3)4)20-19(14-10-6-5-7-11-14)16-13-9-8-12-15(16)17(23)24-19/h5-13H,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine?
1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine has a molecular weight of 323.40 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)guanidine is sourced from PubChem (CID 177459965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).