1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine

C23H27N5O — CID 111949639

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H27N5O/c1-16-21(17(2)28(27-16)19-10-5-4-6-11-19)15-26-23(24-3)25-14-20-13-18-9-7-8-12-22(18)29-20/h4-12,20H,13-15H2,1-3H3,(H2,24,25,26)
InChIKeyUPAZFEZFHXHDHK-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.16
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine (PubChem CID 111949639) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
PubChem CID111949639
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H27N5O/c1-16-21(17(2)28(27-16)19-10-5-4-6-11-19)15-26-23(24-3)25-14-20-13-18-9-7-8-12-22(18)29-20/h4-12,20H,13-15H2,1-3H3,(H2,24,25,26)
InChIKeyUPAZFEZFHXHDHK-UHFFFAOYSA-N
XLogP3.16
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.16
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369633
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111949363
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 111624473
tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884699
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706899
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949677
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280473
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
1-[2-(diethylamino)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111948921
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111949836
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111563848

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine (CID 111949639) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine is C/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine?
The InChIKey is UPAZFEZFHXHDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-16-21(17(2)28(27-16)19-10-5-4-6-11-19)15-26-23(24-3)25-14-20-13-18-9-7-8-12-22(18)29-20/h4-12,20H,13-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine has a molecular weight of 389.50 g/mol, XLogP of 3.16, 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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111949639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).