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

C22H29IN4O — CID 111603302

IUPAC1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN(C)C)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C22H28N4O.HI/c1-16-19-11-7-8-12-20(19)27-21(16)14-25-22(23-2)24-13-17-9-5-6-10-18(17)15-26(3)4;/h5-12H,13-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyUWHARRAQCUFNSS-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.29
Rot. Bonds6

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

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111603302) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
PubChem CID111603302
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN(C)C)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C22H28N4O.HI/c1-16-19-11-7-8-12-20(19)27-21(16)14-25-22(23-2)24-13-17-9-5-6-10-18(17)15-26(3)4;/h5-12H,13-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyUWHARRAQCUFNSS-UHFFFAOYSA-N
XLogP4.29
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.29
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603857
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
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603496
1,1,2-trimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603498
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
1-[4-(diethylamino)butyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603004
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603352
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603142
2-methyl-N-[4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111602493
1-[4-(diethylamino)butyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603005

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (CID 111603302) is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1CN(C)C)NCc1oc2ccccc2c1C.I.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is UWHARRAQCUFNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-16-19-11-7-8-12-20(19)27-21(16)14-25-22(23-2)24-13-17-9-5-6-10-18(17)15-26(3)4;/h5-12H,13-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111603302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).