1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine

C24H29FN4O — CID 110985784

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1oc2ccc(F)cc2c1C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29FN4O/c1-17-21-14-19(25)8-9-22(21)30-23(17)15-27-24(26-2)28-20-10-12-29(13-11-20)16-18-6-4-3-5-7-18/h3-9,14,20H,10-13,15-16H2,1-2H3,(H2,26,27,28)
InChIKeyDTUUAIUVCOUTBZ-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.21
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine (PubChem CID 110985784) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine
PubChem CID110985784
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1oc2ccc(F)cc2c1C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29FN4O/c1-17-21-14-19(25)8-9-22(21)30-23(17)15-27-24(26-2)28-20-10-12-29(13-11-20)16-18-6-4-3-5-7-18/h3-9,14,20H,10-13,15-16H2,1-2H3,(H2,26,27,28)
InChIKeyDTUUAIUVCOUTBZ-UHFFFAOYSA-N
XLogP4.21
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111143227
1-(1-benzylpiperidin-4-yl)-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965417
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119160681
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111795707
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260424
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110985432
1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638534
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110986921
1-(1-benzylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine (CID 110985784) is 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine is C/N=C(\NCc1oc2ccc(F)cc2c1C)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine?
The InChIKey is DTUUAIUVCOUTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-17-21-14-19(25)8-9-22(21)30-23(17)15-27-24(26-2)28-20-10-12-29(13-11-20)16-18-6-4-3-5-7-18/h3-9,14,20H,10-13,15-16H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine has a molecular weight of 408.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 110985784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).