1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine

C22H27FN4O2 — CID 111950505

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C22H27FN4O2/c1-24-22(26-15-18-13-17-4-2-3-5-21(17)29-18)25-14-16-6-7-20(19(23)12-16)27-8-10-28-11-9-27/h2-7,12,18H,8-11,13-15H2,1H3,(H2,24,25,26)
InChIKeyRIKHWRQRPLGJPT-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.33
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine (PubChem CID 111950505) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
PubChem CID111950505
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C22H27FN4O2/c1-24-22(26-15-18-13-17-4-2-3-5-21(17)29-18)25-14-16-6-7-20(19(23)12-16)27-8-10-28-11-9-27/h2-7,12,18H,8-11,13-15H2,1H3,(H2,24,25,26)
InChIKeyRIKHWRQRPLGJPT-UHFFFAOYSA-N
XLogP2.33
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111270623
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111948932
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136737
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876866
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111950181
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362835
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202607
1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111692714
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472495
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171648

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine (CID 111950505) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
The InChIKey is RIKHWRQRPLGJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-24-22(26-15-18-13-17-4-2-3-5-21(17)29-18)25-14-16-6-7-20(19(23)12-16)27-8-10-28-11-9-27/h2-7,12,18H,8-11,13-15H2,1H3,(H2,24,25,26).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine has a molecular weight of 398.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111950505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).