1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide

C20H33IN4O — CID 111949358

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCCCC1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C20H32N4O.HI/c1-16(15-24-10-6-3-7-11-24)13-22-20(21-2)23-14-18-12-17-8-4-5-9-19(17)25-18;/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyYRQSNBMIHQVRSU-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.90
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111949358) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111949358
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCCCC1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C20H32N4O.HI/c1-16(15-24-10-6-3-7-11-24)13-22-20(21-2)23-14-18-12-17-8-4-5-9-19(17)25-18;/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyYRQSNBMIHQVRSU-UHFFFAOYSA-N
XLogP2.90
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.90
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111270661
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)-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111949229
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111950092
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369115
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111949943
1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110954630
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948627
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111949358) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)CN1CCCCC1)NCC1Cc2ccccc2O1.I.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is YRQSNBMIHQVRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-16(15-24-10-6-3-7-11-24)13-22-20(21-2)23-14-18-12-17-8-4-5-9-19(17)25-18;/h4-5,8-9,16,18H,3,6-7,10-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111949358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).