1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C21H26N4O — CID 111603857

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(N(C)C)cc1)NCc1oc2ccccc2c1C
InChIInChI=1S/C21H26N4O/c1-15-18-7-5-6-8-19(18)26-20(15)14-24-21(22-2)23-13-16-9-11-17(12-10-16)25(3)4/h5-12H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyGVKRYDIZVMWPCM-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.67
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111603857) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111603857
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(N(C)C)cc1)NCc1oc2ccccc2c1C
InChIInChI=1S/C21H26N4O/c1-15-18-7-5-6-8-19(18)26-20(15)14-24-21(22-2)23-13-16-9-11-17(12-10-16)25(3)4/h5-12H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyGVKRYDIZVMWPCM-UHFFFAOYSA-N
XLogP3.67
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111603319
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603239
4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111602497
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603302
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603496
N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603219
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603426
2-methyl-N-[4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111602493
1,1,2-trimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603498
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603811
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602935
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602837

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111603857) is 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(N(C)C)cc1)NCc1oc2ccccc2c1C.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is GVKRYDIZVMWPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15-18-7-5-6-8-19(18)26-20(15)14-24-21(22-2)23-13-16-9-11-17(12-10-16)25(3)4/h5-12H,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 350.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111603857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).