1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide

C17H27IN4O — CID 111603426

IUPAC1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C17H26N4O.HI/c1-5-21(4)11-10-19-17(18-3)20-12-16-13(2)14-8-6-7-9-15(14)22-16;/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyBTUGJUQMEWGTSF-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.98
Rot. Bonds6

About 1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide

1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111603426) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
PubChem CID111603426
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)NCc1oc2ccccc2c1C.I
InChIInChI=1S/C17H26N4O.HI/c1-5-21(4)11-10-19-17(18-3)20-12-16-13(2)14-8-6-7-9-15(14)22-16;/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyBTUGJUQMEWGTSF-UHFFFAOYSA-N
XLogP2.98
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.98
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-(diethylamino)butyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603004
1-[4-(diethylamino)butyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603005
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602801
N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603219
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603302
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603857
1-(3-ethoxypropyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602719
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603142
1,1,2-trimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603498
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603352
N,N-dimethyl-4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111603319
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603454

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (CID 111603426) is 1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is CCN(C)CCN/C(=N\C)NCc1oc2ccccc2c1C.I.
What is the InChIKey of 1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is BTUGJUQMEWGTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-5-21(4)11-10-19-17(18-3)20-12-16-13(2)14-8-6-7-9-15(14)22-16;/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111603426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).