1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide

C20H34IN5O — CID 111950092

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N\C)NCC2Cc3ccccc3O2)CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-4-24-9-11-25(12-10-24)16(2)14-22-20(21-3)23-15-18-13-17-7-5-6-8-19(17)26-18;/h5-8,16,18H,4,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyWHGPFTRDGCOJSX-UHFFFAOYSA-N
MW487.43 g/mol
LogP1.80
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111950092) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111950092
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N\C)NCC2Cc3ccccc3O2)CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-4-24-9-11-25(12-10-24)16(2)14-22-20(21-3)23-15-18-13-17-7-5-6-8-19(17)26-18;/h5-8,16,18H,4,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyWHGPFTRDGCOJSX-UHFFFAOYSA-N
XLogP1.80
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 51.80
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111949428
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111949358
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-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111950120
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948627
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136615
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134096
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369115
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111173947
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018021

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide (CID 111950092) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide is CCN1CCN(C(C)CN/C(=N\C)NCC2Cc3ccccc3O2)CC1.I.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is WHGPFTRDGCOJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-4-24-9-11-25(12-10-24)16(2)14-22-20(21-3)23-15-18-13-17-7-5-6-8-19(17)26-18;/h5-8,16,18H,4,9-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 1.80, 6 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-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111950092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).