1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine

C20H32N4O — CID 111950475

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCC(C)C1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H32N4O/c1-16-7-5-11-24(15-16)12-6-10-22-20(21-2)23-14-18-13-17-8-3-4-9-19(17)25-18/h3-4,8-9,16,18H,5-7,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyJLPADVMYTMUJHR-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.28
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111950475) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111950475
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCC(C)C1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H32N4O/c1-16-7-5-11-24(15-16)12-6-10-22-20(21-2)23-14-18-13-17-8-3-4-9-19(17)25-18/h3-4,8-9,16,18H,5-7,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyJLPADVMYTMUJHR-UHFFFAOYSA-N
XLogP2.28
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111949581
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111949830
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111950001
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-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111949427
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280473
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111271024
1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111949287
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405444
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111270065
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine (CID 111950475) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCCC(C)C1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is JLPADVMYTMUJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-16-7-5-11-24(15-16)12-6-10-22-20(21-2)23-14-18-13-17-8-3-4-9-19(17)25-18/h3-4,8-9,16,18H,5-7,10-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 344.50 g/mol, XLogP of 2.28, 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-[3-(3-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111950475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).